N-ethyl-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pentan-3-yl)quinoline-4-carboxamide

• ChemBase编号: 740625
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N(C(CC)CC)CC)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: CCC(N(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C)CC)CC
• InChI: InChI=1S/C22H28N4O/c1-6-17(7-2)26(8-3)22(27)19-12-20(16-13-23-25(5)14-16)24-21-15(4)10-9-11-18(19)21/h9-14,17H,6-8H2,1-5H3
• InChIKey: WBKHVNQQFVEIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pentan-3-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-8-methyl-2-(1-methylpyrazol-4-yl)-N-(pentan-3-yl)quinoline-4-carboxamide
• 别名: N-ethyl-N-(1-ethylpropyl)-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5784154
• LogD (pH = 7.4): 4.578485
• Log P: 4.578486
• 摩尔折射率: 120.5239 cm^3
• 极化性: 44.029037 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6