7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 580912
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N1C(CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1C)c1cnn(c1)C
• InChI: InChI=1S/C20H22N4O/c1-13-6-7-16-17(20(25)24-8-4-5-14(24)2)10-18(22-19(16)9-13)15-11-21-23(3)12-15/h6-7,9-12,14H,4-5,8H2,1-3H3
• InChIKey: KBGSBLSFSQPAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 7-methyl-2-(1-methylpyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2255025
• LogD (pH = 7.4): 3.225621
• Log P: 3.2256224
• 摩尔折射率: 109.5197 cm^3
• 极化性: 39.59421 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2