N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 415007
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H26N4O/c1-6-17-15(4)24-25(16(17)5)11-10-22-21(26)19-12-14(3)23-20-13(2)8-7-9-18(19)20/h7-9,12H,6,10-11H2,1-5H3,(H,22,26)
• InChIKey: MPBMPYAWPWHDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.24901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3617284
• LogD (pH = 7.4): 3.3684251
• Log P: 3.368511
• 摩尔折射率: 115.9629 cm^3
• 极化性: 40.53594 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5