N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide

• ChemBase编号: 529275
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(c1ccc(cc1)F)O)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(CCc1c(C)n[nH]c1C)C)O
• InChI: InChI=1S/C16H20FN3O2/c1-10-14(11(2)19-18-10)8-9-20(3)16(22)15(21)12-4-6-13(17)7-5-12/h4-7,15,21H,8-9H2,1-3H3,(H,18,19)
• InChIKey: FSTFXVPMYYLVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-hydroxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.414874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.323804
• LogD (pH = 7.4): 1.3271499
• Log P: 1.327197
• 摩尔折射率: 83.332 cm^3
• 极化性: 30.9783 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5