5-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 718690
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-10(2)17-14-12(11-5-3-4-6-13(11)22-14)7-8-23(17)18(24)15-16(19(25)26)21-9-20-15/h3-6,9-10,17,22H,7-8H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: RIPPRVBPSSYPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-[(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3239565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48866528
• LogD (pH = 7.4): -0.9065988
• Log P: 1.8042246
• 摩尔折射率: 96.9469 cm^3
• 极化性: 37.43459 Å^3
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3