5-(2,3-dihydro-1H-indene-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 568870
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc2c(cc1)CCC2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H17N3O3/c21-16(12-5-4-10-2-1-3-11(10)8-12)20-7-6-13-14(19-9-18-13)15(20)17(22)23/h4-5,8-9,15H,1-3,6-7H2,(H,18,19)(H,22,23)
• InChIKey: VCHSHYICKFYZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-indene-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(2,3-dihydro-1H-indene-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.210898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30985087
• LogD (pH = 7.4): -0.9402421
• Log P: 0.39156184
• 摩尔折射率: 84.1338 cm^3
• 极化性: 31.396013 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.95
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2