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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

ChemBase ID: 340257
Molecular Formular: C24H26N6OS
Molecular Mass: 446.56784
Monoisotopic Mass: 446.18888048
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

Cite this record

CBID:340257 http://www.chembase.cn/molecule-340257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13847046 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.30647  H Acceptors
H Donor LogD (pH = 5.5) -0.9746791 
LogD (pH = 7.4) 0.863473  Log P 2.0100062 
Molar Refractivity 126.8728 cm3 Polarizability 49.132793 Å3
Polar Surface Area 75.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.26  LOG S -4.49 
Polar Surface Area 75.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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