1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 329685
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)Cn1nnnc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H17N7O2/c1-25-12-4-2-11(3-5-12)16-18-13-6-7-22(8-14(13)19-16)15(24)9-23-10-17-20-21-23/h2-5,10H,6-9H2,1H3,(H,18,19)
• InChIKey: QRTFYLJDUUHDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-(4-methoxyphenyl)-5-(1H-tetrazol-1-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5046144
• LogD (pH = 7.4): -0.2477516
• Log P: -0.24313334
• 摩尔折射率: 113.1423 cm^3
• 极化性: 34.304752 Å^3
• 极化表面积: 101.82 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 4