(3S)-2-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 781240
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2[C@@H](Cc3c([nH]c4c3cccc4)C2)C(=O)O)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)O)cccc3)C
• InChI: InChI=1S/C20H22N4O3/c1-3-6-12-9-17(23(2)22-12)19(25)24-11-16-14(10-18(24)20(26)27)13-7-4-5-8-15(13)21-16/h4-5,7-9,18,21H,3,6,10-11H2,1-2H3,(H,26,27)/t18-/m0/s1
• InChIKey: ZJMBHMSMMGFEOG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (3S)-2-(2-methyl-5-propylpyrazole-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: (3S)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.673514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53528273
• LogD (pH = 7.4): -0.9508409
• Log P: 2.254433
• 摩尔折射率: 112.2462 cm^3
• 极化性: 39.123543 Å^3
• 极化表面积: 91.22 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: 0.97
• LOG S: -2.7
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4