N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 502225
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H16N6O2/c26-18(21-10-7-17-23-19(27)25-24-17)14-11-16(12-5-8-20-9-6-12)22-15-4-2-1-3-13(14)15/h1-6,8-9,11H,7,10H2,(H,21,26)(H2,23,24,25,27)
• InChIKey: VJILQEPOKKAAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.554814
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3801805
• LogD (pH = 7.4): 1.371753
• Log P: 1.3991034
• 摩尔折射率: 97.8676 cm^3
• 极化性: 39.539936 Å^3
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5