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

• ChemBase编号: 498473
• 分子式: C17H18ClN7O
• 平均质量: 371.82412
• 单一同位素质量: 371.12613591
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CCn1nnnc1C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H18ClN7O/c1-11-21-22-23-25(11)9-7-16(26)24-8-6-14-15(10-24)20-17(19-14)12-2-4-13(18)5-3-12/h2-5H,6-10H2,1H3,(H,19,20)
• InChIKey: GATMHACULMSMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-5-[3-(5-methyl-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: 11.736885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6432726
• LogD (pH = 7.4): 0.8746427
• Log P: 0.8786601
• 摩尔折射率: 120.624 cm^3
• 极化性: 37.265503 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: 0.9
• LOG S: -2.68
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4