N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 318366
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(NC(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C20H24N6O/c27-20(23-19-22-18(24-25-19)13-6-2-1-3-7-13)26-11-10-15-14-8-4-5-9-16(14)21-17(15)12-26/h4-5,8-9,13,21H,1-3,6-7,10-12H2,(H2,22,23,24,25,27)
• InChIKey: PXEXFXSMJRBWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.667686
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.093791
• LogD (pH = 7.4): 3.9157393
• Log P: 4.096651
• 摩尔折射率: 106.4387 cm^3
• 极化性: 40.2593 Å^3
• 极化表面积: 89.7 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: 3
• 质子供体: 3
• Log P: 3.58
• LOG S: -4.92
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2