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

• ChemBase编号: 370923
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)C2(CC2)c2ccc(cc2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N3O3/c1-11-2-4-12(5-3-11)18(6-7-18)17(24)21-9-14-13(19-10-20-14)8-15(21)16(22)23/h2-5,10,15H,6-9H2,1H3,(H,19,20)(H,22,23)
• InChIKey: FFZMHIHLCRMOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6051497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14649393
• LogD (pH = 7.4): -1.079162
• Log P: 0.22542465
• 摩尔折射率: 87.4683 cm^3
• 极化性: 33.516235 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: 1.21
• LOG S: -2.61
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3