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

• ChemBase编号: 545616
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C23H23N5O/c1-3-28-15-25-27-22(28)12-13-24-23(29)19-14-21(17-10-8-16(2)9-11-17)26-20-7-5-4-6-18(19)20/h4-11,14-15H,3,12-13H2,1-2H3,(H,24,29)
• InChIKey: MZKSLKIARYMDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2875211
• LogD (pH = 7.4): 3.2879233
• Log P: 3.2879286
• 摩尔折射率: 115.2151 cm^3
• 极化性: 45.35877 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6