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

• ChemBase编号: 525637
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CCC)c1)cc(cc2)OC)N1C(CCC1)C
• Canonical SMILES: CCCn1ncc(c1)c1nc2cc(OC)ccc2c(c1)C(=O)N1CCCC1C
• InChI: InChI=1S/C22H26N4O2/c1-4-9-25-14-16(13-23-25)20-12-19(22(27)26-10-5-6-15(26)2)18-8-7-17(28-3)11-21(18)24-20/h7-8,11-15H,4-6,9-10H2,1-3H3
• InChIKey: AOKFQINRFHLFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 7-methoxy-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 7-methoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4337463
• LogD (pH = 7.4): 3.4338589
• Log P: 3.4338603
• 摩尔折射率: 120.2143 cm^3
• 极化性: 44.008793 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5