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

• ChemBase编号: 417954
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-2-27-14-24-26-20(27)9-12-23-21(28)17-13-19(15-7-10-22-11-8-15)25-18-6-4-3-5-16(17)18/h3-8,10-11,13-14H,2,9,12H2,1H3,(H,23,28)
• InChIKey: DGWSIQYCCAHWJG-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-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2650795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5381038
• LogD (pH = 7.4): 1.5565927
• Log P: 1.5568347
• 摩尔折射率: 108.017 cm^3
• 极化性: 42.66962 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6