2-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 357279
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(cn(nc1)CC)CN(CC(=O)Nc1c(c(F)ccc1)C)CC
• Canonical SMILES: CCN(Cc1cnn(c1)CC)CC(=O)Nc1cccc(c1C)F
• InChI: InChI=1S/C17H23FN4O/c1-4-21(10-14-9-19-22(5-2)11-14)12-17(23)20-16-8-6-7-15(18)13(16)3/h6-9,11H,4-5,10,12H2,1-3H3,(H,20,23)
• InChIKey: WUEBEOGNISXDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{ethyl[(1-ethylpyrazol-4-yl)methyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• 别名: 2-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.1781025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.476887
• LogD (pH = 7.4): 2.5582194
• Log P: 2.624527
• 摩尔折射率: 102.6208 cm^3
• 极化性: 33.690308 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7