5-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 425828
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)CCn1cnc2c1cccc2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCn1cnc2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c22-16(23)15-7-12-13(18-9-17-12)8-20(15)5-6-21-10-19-11-3-1-2-4-14(11)21/h1-4,9-10,15H,5-8H2,(H,17,18)(H,22,23)
• InChIKey: DGBQEHQCAVWGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(1,3-benzodiazol-1-yl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[2-(1H-benzimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2908573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2303333
• LogD (pH = 7.4): -1.989568
• Log P: -1.9120148
• 摩尔折射率: 84.0569 cm^3
• 极化性: 33.325012 Å^3
• 极化表面积: 87.04 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: 0.9
• LOG S: -4.31
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4