4-(2-ethylmorpholine-4-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 488698
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CC(OCC2)CC)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C22H26N4O2/c1-5-17-13-26(8-9-28-17)22(27)19-10-20(16-11-23-25(4)12-16)24-21-15(3)14(2)6-7-18(19)21/h6-7,10-12,17H,5,8-9,13H2,1-4H3
• InChIKey: WYZIENLYQSAJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylmorpholine-4-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(2-ethylmorpholine-4-carbonyl)-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(2-ethylmorpholin-4-yl)carbonyl]-7,8-dimethyl-2-(1-methyl-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): 3.6371515
• LogD (pH = 7.4): 3.6372669
• Log P: 3.6372683
• 摩尔折射率: 120.6184 cm^3
• 极化性: 43.86664 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3