2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 398777
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C17H22FN3O2/c1-5-14-11(3)20-21(12(14)4)9-17(23)19-10(2)13-6-7-16(22)15(18)8-13/h6-8,10,22H,5,9H2,1-4H3,(H,19,23)
• InChIKey: ZPRFFRCCALIKHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.395265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.562233
• LogD (pH = 7.4): 2.523406
• Log P: 2.564929
• 摩尔折射率: 98.377 cm^3
• 极化性: 32.724117 Å^3
• 极化表面积: 67.15 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: 2.68
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5