N-ethyl-2,3,6-trimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 386977
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H24N4O/c1-6-24(12-16-10-21-23(5)11-16)20(25)19-14(3)15(4)22-18-8-7-13(2)9-17(18)19/h7-11H,6,12H2,1-5H3
• InChIKey: TWNREBZFDQWRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,3,6-trimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2,3,6-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
• 别名: N-ethyl-2,3,6-trimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0843322
• LogD (pH = 7.4): 3.0960948
• Log P: 3.096247
• 摩尔折射率: 111.7896 cm^3
• 极化性: 38.766827 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3