5-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 515755
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H20N4O3/c25-19(24-9-17-16(21-10-22-17)8-18(24)20(26)27)11-5-6-15-13(7-11)12-3-1-2-4-14(12)23-15/h5-7,10,18,23H,1-4,8-9H2,(H,21,22)(H,26,27)
• InChIKey: JRFLHZVMPPDGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4867575
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32491115
• LogD (pH = 7.4): -0.89948124
• Log P: 0.4026122
• 摩尔折射率: 99.7026 cm^3
• 极化性: 38.40222 Å^3
• 极化表面积: 102.08 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: 3
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 2