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

• ChemBase编号: 402224
• 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)c2ccccc2)nnnc1C
• Canonical SMILES: O=C(C(n1nnnc1C)c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N7O/c1-11-19-20-21-23(11)15(12-5-3-2-4-6-12)16(24)22-8-7-13-14(9-22)18-10-17-13/h2-6,10,15H,7-9H2,1H3,(H,17,18)
• InChIKey: SOVCKDBBDDUXHN-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}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenylethanone
• 别名: 5-[(5-methyl-1H-tetrazol-1-yl)(phenyl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.44482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5820314
• LogD (pH = 7.4): -0.06740866
• Log P: -0.050738186
• 摩尔折射率: 100.3761 cm^3
• 极化性: 32.870724 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.11
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3