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

• ChemBase编号: 546830
• 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)ccc(c2)CC)N1C(CCC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N1CCCC1C
• InChI: InChI=1S/C23H28N4O/c1-5-17-8-9-21-19(11-17)20(23(28)26-10-6-7-16(26)4)12-22(25-21)18-13-24-27(14-18)15(2)3/h8-9,11-16H,5-7,10H2,1-4H3
• InChIKey: AWAIEEDWNXZQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 6-ethyl-2-(1-isopropylpyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 6-ethyl-2-(1-isopropyl-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): 4.4434986
• LogD (pH = 7.4): 4.443573
• Log P: 4.443574
• 摩尔折射率: 123.2881 cm^3
• 极化性: 45.132507 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4