5-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 551270
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C18H19ClN4O3/c19-12-7-11(3-4-15(12)22-5-1-2-6-22)17(24)23-9-14-13(20-10-21-14)8-16(23)18(25)26/h3-4,7,10,16H,1-2,5-6,8-9H2,(H,20,21)(H,25,26)
• InChIKey: AXXXQFBCBIPJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(3-chloro-4-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: 3.239768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.116499804
• LogD (pH = 7.4): -1.1057585
• Log P: 0.19211228
• 摩尔折射率: 97.8768 cm^3
• 极化性: 36.46154 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: 1.06
• LOG S: -2.84
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3