2-(1-tert-butyl-1H-pyrazol-4-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 390710
• 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)C(C)(C)C)c1)cc(cc2)C)N1C(CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1C)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C23H28N4O/c1-15-8-9-18-19(22(28)26-10-6-7-16(26)2)12-20(25-21(18)11-15)17-13-24-27(14-17)23(3,4)5/h8-9,11-14,16H,6-7,10H2,1-5H3
• InChIKey: AXWISAMBHHEUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-7-methyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2794695
• LogD (pH = 7.4): 4.2795806
• Log P: 4.279582
• 摩尔折射率: 123.3253 cm^3
• 极化性: 45.13327 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: 4.17
• LOG S: -5.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3