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

• ChemBase编号: 320637
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Nc1[nH]c(nn1)C)C2
• Canonical SMILES: Cc1nnc([nH]1)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C15H16N6O/c1-9-16-14(20-19-9)18-15(22)21-7-6-11-10-4-2-3-5-12(10)17-13(11)8-21/h2-5,17H,6-8H2,1H3,(H2,16,18,19,20,22)
• InChIKey: DCJAEUMUFCWTSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.784186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8356631
• LogD (pH = 7.4): 0.82054996
• Log P: 0.8362806
• 摩尔折射率: 85.3623 cm^3
• 极化性: 31.79323 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.25
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 1