4-{[1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 452130
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1)C
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C22H24N4O3/c1-25-19(24-18-3-2-11-23-21(18)25)8-9-20(27)26-12-10-16(14-26)13-15-4-6-17(7-5-15)22(28)29/h2-7,11,16H,8-10,12-14H2,1H3,(H,28,29)
• InChIKey: BXECFUJQJQXYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.075022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78359133
• LogD (pH = 7.4): -0.8906709
• Log P: 2.119576
• 摩尔折射率: 108.5753 cm^3
• 极化性: 41.984173 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.27
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6