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N-{[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
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ChemBase ID:
340257
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Molecular Formular:
C24H26N6OS
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Molecular Mass:
446.56784
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Monoisotopic Mass:
446.18888048
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)CNC(=O)CCc1cnccc1
Canonical SMILES:
O=C(NCc1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)CCc1cccnc1
InChI:
InChI=1S/C24H26N6OS/c31-24(8-7-18-4-3-10-25-15-18)26-16-23-28-27-22-9-11-29(12-13-30(22)23)17-20-14-19-5-1-2-6-21(19)32-20/h1-6,10,14-15H,7-9,11-13,16-17H2,(H,26,31)
InChIKey:
SAERJFLRPJCWHT-UHFFFAOYSA-N
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Cite this record
CBID:340257 http://www.chembase.cn/molecule-340257.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
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IUPAC Traditional name
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N-{[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
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Synonyms
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N-{[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.30647
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.9746791
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LogD (pH = 7.4)
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0.863473
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Log P
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2.0100062
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Molar Refractivity
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126.8728 cm3
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Polarizability
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49.132793 Å3
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.26
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LOG S
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-4.49
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent