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

• ChemBase编号: 695690
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc2[nH]c3c(c2cc1)CCCC3
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C20H20N4O3/c25-19(24-8-7-15-17(22-10-21-15)18(24)20(26)27)11-5-6-13-12-3-1-2-4-14(12)23-16(13)9-11/h5-6,9-10,18,23H,1-4,7-8H2,(H,21,22)(H,26,27)
• InChIKey: GUPUXPFFPWGDHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1128972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.61245054
• LogD (pH = 7.4): -0.63691705
• Log P: 0.69367003
• 摩尔折射率: 99.8528 cm^3
• 极化性: 38.40328 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: 0.69
• LOG S: -2.45
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 2