6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(morpholine-4-carbonyl)quinoline

• ChemBase编号: 774343
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c3cn(nc3)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c1-3-14-4-5-18-16(10-14)17(20(25)24-6-8-26-9-7-24)11-19(22-18)15-12-21-23(2)13-15/h4-5,10-13H,3,6-9H2,1-2H3
• InChIKey: LQVNYOFVSSZBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(morpholine-4-carbonyl)quinoline
• IUPAC传统名: 6-ethyl-2-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)quinoline
• 别名: 6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6292384
• LogD (pH = 7.4): 2.6293173
• Log P: 2.6293182
• 摩尔折射率: 111.2354 cm^3
• 极化性: 40.2551 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3