2-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 520521
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)c2cc3c(n(cn3)C)nc2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-22-11-21-16-8-13(9-20-17(16)22)18(24)23-7-6-12(10-23)14-4-2-3-5-15(14)19(25)26/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,25,26)
• InChIKey: VYSONPFBGCVYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-{1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8984468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13249534
• LogD (pH = 7.4): -1.7308172
• Log P: 1.325034
• 摩尔折射率: 95.8965 cm^3
• 极化性: 36.26159 Å^3
• 极化表面积: 88.32 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: 1.45
• LOG S: -2.99
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3