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

• ChemBase编号: 408089
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc2c(n1C)cccc2)CN1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-20-12-5-3-2-4-10(12)19-13(20)8-21-7-6-11-14(18-9-17-11)15(21)16(22)23/h2-5,9,15H,6-8H2,1H3,(H,17,18)(H,22,23)
• InChIKey: UBMGOHKFHBGTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6294494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.487401
• LogD (pH = 7.4): -1.2235653
• Log P: -0.49175623
• 摩尔折射率: 84.0577 cm^3
• 极化性: 33.245728 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 1.18
• LOG S: -4.55
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3