6,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 621200
• 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(cc(c2)C)C)N1C(CCC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N1CCCC1C
• InChI: InChI=1S/C23H28N4O/c1-14(2)27-13-18(12-24-27)21-11-20(23(28)26-8-6-7-17(26)5)19-10-15(3)9-16(4)22(19)25-21/h9-14,17H,6-8H2,1-5H3
• InChIKey: KDZMVPXINUCWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-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)-6,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-6,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• LogD (pH = 7.4): 4.512426
• Log P: 4.512427
• 摩尔折射率: 123.7283 cm^3
• 极化性: 45.05209 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.51235

Provided by Chembridge

• Log P: 4.28
• LOG S: -5.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0