2-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 664881
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-2-7-14-17(12)22-18(21-14)16-8-4-10-23(16)11-15-13(19(24)25)6-3-9-20-15/h2-3,5-7,9,16H,4,8,10-11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: PBJXEKLVKWIZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.9310927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28923497
• LogD (pH = 7.4): -0.4558805
• Log P: 0.3123133
• 摩尔折射率: 94.3554 cm^3
• 极化性: 37.430565 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.65
• LOG S: -3.91
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4