5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 740073
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN3O3/c19-12-4-2-11(3-5-12)18(6-1-7-18)17(25)22-9-14-13(20-10-21-14)8-15(22)16(23)24/h2-5,10,15H,1,6-9H2,(H,20,21)(H,23,24)
• InChIKey: QKXVLEDYAWRRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6429143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6846076
• LogD (pH = 7.4): -0.54156053
• Log P: 0.76397526
• 摩尔折射率: 91.8329 cm^3
• 极化性: 35.499935 Å^3
• 极化表面积: 86.29 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: 1.9
• LOG S: -3.45
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3