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

• ChemBase编号: 620518
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Nc1[nH]c(nn1)c1cc(ccc1)C)C2
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N6O/c1-13-5-4-6-14(11-13)19-23-20(26-25-19)24-21(28)27-10-9-16-15-7-2-3-8-17(15)22-18(16)12-27/h2-8,11,22H,9-10,12H2,1H3,(H2,23,24,25,26,28)
• InChIKey: BTJKCVVPAUVKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(3-methylphenyl)-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-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• 别名: N-[5-(3-methylphenyl)-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: 7.795086
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2494125
• LogD (pH = 7.4): 3.1249754
• Log P: 3.2514074
• 摩尔折射率: 121.0644 cm^3
• 极化性: 42.075745 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: 3.37
• LOG S: -4.79
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2