N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 511005
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c([nH]nc1CNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C20H18N6O/c1-12-6-8-13(9-7-12)17-10-15(14-4-2-3-5-16(14)23-17)19(27)22-11-18-24-20(21)26-25-18/h2-10H,11H2,1H3,(H,22,27)(H3,21,24,25,26)
• InChIKey: QGRJPSGQDNDOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.367638
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4358394
• LogD (pH = 7.4): 3.40892
• Log P: 3.4522479
• 摩尔折射率: 104.9183 cm^3
• 极化性: 41.008873 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4