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

• ChemBase编号: 847093
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c3cn(nc3)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H22N4O/c1-3-14-6-7-18-16(10-14)17(20(25)24-8-4-5-9-24)11-19(22-18)15-12-21-23(2)13-15/h6-7,10-13H,3-5,8-9H2,1-2H3
• InChIKey: IRFAZCHVRDGPGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2535353
• LogD (pH = 7.4): 3.2536151
• Log P: 3.253616
• 摩尔折射率: 109.7019 cm^3
• 极化性: 39.593327 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3