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

• ChemBase编号: 346285
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CC)c1)c(cc(c2)C)C)N1C(CCC1)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N2CCCC2C)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C22H26N4O/c1-5-25-13-17(12-23-25)20-11-19(22(27)26-8-6-7-16(26)4)18-10-14(2)9-15(3)21(18)24-20/h9-13,16H,5-8H2,1-4H3
• InChIKey: DIKNVWBYNHEEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-6,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-6,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-6,8-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): 4.0957727
• LogD (pH = 7.4): 4.095851
• Log P: 4.095852
• 摩尔折射率: 119.3095 cm^3
• 极化性: 43.205746 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: 3.97
• LOG S: -5.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3