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6-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
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ChemBase ID:
341697
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Molecular Formular:
C18H17N7O
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Molecular Mass:
347.37388
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Monoisotopic Mass:
347.1494582
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2cn3c(nnn3)cc2)CCC1
Canonical SMILES:
Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccc2n(c1)nnn2
InChI:
InChI=1S/C18H17N7O/c1-11-4-6-13-14(9-11)20-17(19-13)15-3-2-8-24(15)18(26)12-5-7-16-21-22-23-25(16)10-12/h4-7,9-10,15H,2-3,8H2,1H3,(H,19,20)
InChIKey:
KGOWYFQFYVVERL-UHFFFAOYSA-N
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Cite this record
CBID:341697 http://www.chembase.cn/molecule-341697.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
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IUPAC Traditional name
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5-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
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Synonyms
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6-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}tetrazolo[1,5-a]pyridine
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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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11.603457
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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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2.1537752
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LogD (pH = 7.4)
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2.313462
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Log P
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2.3159978
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Molar Refractivity
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108.2002 cm3
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Polarizability
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36.676403 Å3
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Polar Surface Area
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92.07 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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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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Log P
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0.29
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LOG S
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-4.4
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Polar Surface Area
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92.07 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent