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

• ChemBase编号: 728240
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C18H20N4O3/c23-17(12-5-1-2-6-14(12)21-8-3-4-9-21)22-10-7-13-15(20-11-19-13)16(22)18(24)25/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,20)(H,24,25)
• InChIKey: VQFPSKLZBHFHGH-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-4-carboxylic acid
• IUPAC传统名: 5-[2-(pyrrolidin-1-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[2-(1-pyrrolidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.469899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17979941
• LogD (pH = 7.4): -1.4294196
• Log P: -0.10031596
• 摩尔折射率: 93.2222 cm^3
• 极化性: 34.536205 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: -0.92
• LOG S: -2.21
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3