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

• ChemBase编号: 677355
• 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)CCC)c1)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CCCn1ncc(c1)c1cc(C(=O)N2CCCC2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O/c1-5-10-26-14-18(13-24-26)21-12-20(23(28)27-11-6-7-16(27)3)19-9-8-15(2)17(4)22(19)25-21/h8-9,12-14,16H,5-7,10-11H2,1-4H3
• InChIKey: JFRDWYMBFVPCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 7,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6182594
• LogD (pH = 7.4): 4.618373
• Log P: 4.6183743
• 摩尔折射率: 123.8335 cm^3
• 极化性: 45.052467 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: 4.45
• LOG S: -5.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4