5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 680280
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2C)C)N1C(CCC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(cc2C(=O)N1CCCC1C)c1cnn(c1)C
• InChI: InChI=1S/C21H24N4O/c1-13-8-14(2)20-17(21(26)25-7-5-6-15(25)3)10-18(23-19(20)9-13)16-11-22-24(4)12-16/h8-12,15H,5-7H2,1-4H3
• InChIKey: RNERIVUWMNRUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 5,7-dimethyl-2-(1-methylpyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 5,7-dimethyl-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): 3.738755
• LogD (pH = 7.4): 3.7390404
• Log P: 3.739044
• 摩尔折射率: 114.5609 cm^3
• 极化性: 41.35932 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: 3.44
• LOG S: -4.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2