1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 598767
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1(C(C(=O)N2Cc3c([nH]cn3)CC2)Cc2ccccc2)nnnc1
• Canonical SMILES: O=C(C(n1cnnn1)Cc1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N7O/c24-16(22-7-6-13-14(9-22)18-10-17-13)15(23-11-19-20-21-23)8-12-4-2-1-3-5-12/h1-5,10-11,15H,6-9H2,(H,17,18)
• InChIKey: LFMULHJIVKTUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-phenyl-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 5-[3-phenyl-2-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4164367
• LogD (pH = 7.4): 0.09818767
• Log P: 0.11485829
• 摩尔折射率: 100.6904 cm^3
• 极化性: 32.952473 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.35
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4