6-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 635887
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N4O2/c22-17(23)15-7-3-4-12(18-15)10-21-8-11(9-21)16-19-13-5-1-2-6-14(13)20-16/h1-7,11H,8-10H2,(H,19,20)(H,22,23)
• InChIKey: VATCSNFXOFHRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.301417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5469721
• LogD (pH = 7.4): -1.0214164
• Log P: -0.50790495
• 摩尔折射率: 84.4432 cm^3
• 极化性: 33.749905 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: 0.52
• LOG S: -1.89
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4