7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 834271
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C(C)C)c1)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H28N4O/c1-14(2)27-13-18(12-24-27)21-11-20(23(28)26-10-6-7-16(26)4)19-9-8-15(3)17(5)22(19)25-21/h8-9,11-14,16H,6-7,10H2,1-5H3
• InChIKey: KCATXBYZHHTDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-7,8-dimethyl-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): 4.5123143
• LogD (pH = 7.4): 4.5124254
• Log P: 4.512427
• 摩尔折射率: 123.7283 cm^3
• 极化性: 45.05234 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: 4.22
• LOG S: -5.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3