2-(1-tert-butyl-1H-pyrazol-4-yl)-7,8-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 315254
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c3cn(nc3)C(C)(C)C)c1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C(C)(C)C)N1CCCC1
• InChI: InChI=1S/C23H28N4O/c1-15-8-9-18-19(22(28)26-10-6-7-11-26)12-20(25-21(18)16(15)2)17-13-24-27(14-17)23(3,4)5/h8-9,12-14H,6-7,10-11H2,1-5H3
• InChIKey: VRULRKCAYDZBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-7,8-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-7,8-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-7,8-dimethyl-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): 4.376317
• LogD (pH = 7.4): 4.376427
• Log P: 4.3764286
• 摩尔折射率: 123.9477 cm^3
• 极化性: 45.05222 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: 4.11
• LOG S: -5.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3