5-[4-(4-tert-butylphenyl)-4-oxobutyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 407740
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(CC(N(C2)CCCC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)[nH]cn1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)15-8-6-14(7-9-15)19(25)5-4-10-24-12-17-16(22-13-23-17)11-18(24)20(26)27/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,22,23)(H,26,27)
• InChIKey: XLIGDWVWVDCUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-tert-butylphenyl)-4-oxobutyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[4-(4-tert-butylphenyl)-4-oxobutyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[4-(4-tert-butylphenyl)-4-oxobutyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.096691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24329008
• LogD (pH = 7.4): -0.021507794
• Log P: 0.29930753
• 摩尔折射率: 104.1827 cm^3
• 极化性: 40.114906 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -6.0
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7