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

• ChemBase编号: 841998
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C(CN1CCCC1)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C20H25ClN4O/c1-14(12-24-9-2-3-10-24)20(26)25-11-8-17-18(13-25)23-19(22-17)15-4-6-16(21)7-5-15/h4-7,14H,2-3,8-13H2,1H3,(H,22,23)
• InChIKey: FKLKTLYKAKDAKN-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]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-5-(2-methyl-3-pyrrolidin-1-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.061381
• LogD (pH = 7.4): 0.26547873
• Log P: 2.5418367
• 摩尔折射率: 114.7523 cm^3
• 极化性: 40.799664 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4