5-[2-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 499486
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C18H20N4O3/c23-17(12-5-1-2-6-15(12)21-7-3-4-8-21)22-10-14-13(19-11-20-14)9-16(22)18(24)25/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,20)(H,24,25)
• InChIKey: VDDWVSBADZWQSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7159078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4680336
• LogD (pH = 7.4): -1.6928788
• Log P: -0.39150235
• 摩尔折射率: 93.072 cm^3
• 极化性: 34.537453 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.49
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3