2-(1-butyl-1H-pyrazol-4-yl)-8-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 688961
• 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)CCCC)c1)c(ccc2)C)N1C(CCC1)C
• Canonical SMILES: CCCCn1ncc(c1)c1cc(C(=O)N2CCCC2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H28N4O/c1-4-5-11-26-15-18(14-24-26)21-13-20(23(28)27-12-7-9-17(27)3)19-10-6-8-16(2)22(19)25-21/h6,8,10,13-15,17H,4-5,7,9,11-12H2,1-3H3
• InChIKey: BUMROEJZLHESGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-1H-pyrazol-4-yl)-8-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-butylpyrazol-4-yl)-8-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(1-butyl-1H-pyrazol-4-yl)-8-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): 4.5494537
• LogD (pH = 7.4): 4.5495205
• Log P: 4.5495214
• 摩尔折射率: 123.3933 cm^3
• 极化性: 45.134605 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5