7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(3-propylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 759644
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2CC(CC2)CCC)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CCCC1CCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C23H28N4O/c1-5-6-17-9-10-27(13-17)23(28)20-11-21(18-12-24-26(4)14-18)25-22-16(3)15(2)7-8-19(20)22/h7-8,11-12,14,17H,5-6,9-10,13H2,1-4H3
• InChIKey: GGPTWGWAGVHYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(3-propylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-2-(1-methylpyrazol-4-yl)-4-(3-propylpyrrolidine-1-carbonyl)quinoline
• 别名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[(3-propylpyrrolidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5764604
• LogD (pH = 7.4): 4.5765777
• Log P: 4.576579
• 摩尔折射率: 123.8157 cm^3
• 极化性: 45.052624 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 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