3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 497064
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2nc3c(c(C(=O)N4CCCC4)c2C)cc(cc3)C)cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H26N4O/c1-4-9-26-14-17(13-23-26)21-16(3)20(22(27)25-10-5-6-11-25)18-12-15(2)7-8-19(18)24-21/h7-8,12-14H,4-6,9-11H2,1-3H3
• InChIKey: HGCMNWHBMBBFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 3,6-dimethyl-2-(1-propylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2016463
• LogD (pH = 7.4): 4.2017975
• Log P: 4.2017994
• 摩尔折射率: 119.4147 cm^3
• 极化性: 43.20494 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: 3.68
• LOG S: -4.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4