3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide

• ChemBase编号: 333161
• 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)CCC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20FN3O2/c1-9(12-4-6-15(21)14(17)8-12)18-16(22)7-5-13-10(2)19-20-11(13)3/h4,6,8-9,21H,5,7H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: WKQNMFWPCDNPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.395274
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.083622
• LogD (pH = 7.4): 2.0460584
• Log P: 2.0875964
• 摩尔折射率: 83.3428 cm^3
• 极化性: 30.966253 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.72
• LOG S: -2.32
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5