2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 833574
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn(nc1)C(C)(C)C)c1nc2c(c(C(=O)N3CCCC3)c1)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N4O/c1-5-16-8-9-20-18(12-16)19(22(28)26-10-6-7-11-26)13-21(25-20)17-14-24-27(15-17)23(2,3)4/h8-9,12-15H,5-7,10-11H2,1-4H3
• InChIKey: QATGUNPZSMELQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-6-ethyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-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): 4.307502
• LogD (pH = 7.4): 4.3075747
• Log P: 4.3075757
• 摩尔折射率: 123.5075 cm^3
• 极化性: 45.132385 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: 4.18
• LOG S: -5.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4