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

• ChemBase编号: 857493
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c25-20(24-12-17-16(22-13-23-17)11-18(24)21(26)27)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,18-19H,11-12H2,(H,22,23)(H,26,27)
• InChIKey: VCOUIWCGBRSEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2,2-diphenylacetyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7561686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68776655
• LogD (pH = 7.4): -0.54013366
• Log P: 0.76851636
• 摩尔折射率: 99.8233 cm^3
• 极化性: 38.364834 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.72
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4