4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 486700
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1cc(c2cn(nc2)CCC)nc2c1cccc2)N1C(CCC1)C
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCC1C
• InChI: InChI=1S/C21H24N4O/c1-3-10-24-14-16(13-22-24)20-12-18(17-8-4-5-9-19(17)23-20)21(26)25-11-6-7-15(25)2/h4-5,8-9,12-15H,3,6-7,10-11H2,1-2H3
• InChIKey: SCHSFCQUGDDDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 4-[(2-methylpyrrolidin-1-yl)carbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.591463
• LogD (pH = 7.4): 3.5915306
• Log P: 3.5915315
• 摩尔折射率: 113.7511 cm^3
• 极化性: 41.522636 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: 3.5
• LOG S: -4.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4