4-(3-ethyl-4-methylpiperazine-1-carbonyl)-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 460833
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CC(N(CC2)C)CC)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: CCC1CN(CCN1C)C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C
• InChI: InChI=1S/C22H27N5O/c1-5-17-14-27(10-9-25(17)3)22(28)19-11-20(16-12-23-26(4)13-16)24-21-15(2)7-6-8-18(19)21/h6-8,11-13,17H,5,9-10,14H2,1-4H3
• InChIKey: WJMDLRIKBPEIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methylpiperazine-1-carbonyl)-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3-ethyl-4-methylpiperazine-1-carbonyl)-8-methyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3-ethyl-4-methylpiperazin-1-yl)carbonyl]-8-methyl-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): 1.1764975
• LogD (pH = 7.4): 2.8227742
• Log P: 3.189467
• 摩尔折射率: 122.5528 cm^3
• 极化性: 44.808243 Å^3
• 极化表面积: 54.26 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: 3.44
• LOG S: -4.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3