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N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
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ChemBase ID:
370251
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Molecular Formular:
C18H19N5OS
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Molecular Mass:
353.44136
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Monoisotopic Mass:
353.13103125
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SMILES and InChIs
SMILES:
n1c(sc2c1CCCC2)C(NC(=O)c1cc(n2cnnc2)ccc1)C
Canonical SMILES:
O=C(c1cccc(c1)n1cnnc1)NC(c1nc2c(s1)CCCC2)C
InChI:
InChI=1S/C18H19N5OS/c1-12(18-22-15-7-2-3-8-16(15)25-18)21-17(24)13-5-4-6-14(9-13)23-10-19-20-11-23/h4-6,9-12H,2-3,7-8H2,1H3,(H,21,24)
InChIKey:
IOGOQLHPHLLBKY-UHFFFAOYSA-N
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Cite this record
CBID:370251 http://www.chembase.cn/molecule-370251.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
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IUPAC Traditional name
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N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
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Synonyms
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N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
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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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15.027702
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.3335905
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LogD (pH = 7.4)
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2.334075
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Log P
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2.3340812
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Molar Refractivity
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108.8361 cm3
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Polarizability
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36.903316 Å3
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Polar Surface Area
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72.7 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.03
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LOG S
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-4.36
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Polar Surface Area
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72.7 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent