1-(5-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 377496
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(n[nH]1)C(=O)C)C2C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C23H26N4O2/c1-14(28)19-13-20(26-25-19)23(29)27-12-11-17-16-9-5-6-10-18(16)24-21(17)22(27)15-7-3-2-4-8-15/h5-6,9-10,13,15,22,24H,2-4,7-8,11-12H2,1H3,(H,25,26)
• InChIKey: JIKMQKKODWQZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-{5-[(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 7.827386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.394107
• LogD (pH = 7.4): 3.2621303
• Log P: 3.3960962
• 摩尔折射率: 112.8269 cm^3
• 极化性: 43.630188 Å^3
• 极化表面积: 81.85 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: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.21
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3