2-(4-fluorophenyl)-2-hydroxy-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

• ChemBase编号: 549758
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: n1(nccc1CCNC(=O)C(c1ccc(cc1)F)O)C
• Canonical SMILES: OC(c1ccc(cc1)F)C(=O)NCCc1ccnn1C
• InChI: InChI=1S/C14H16FN3O2/c1-18-12(7-9-17-18)6-8-16-14(20)13(19)10-2-4-11(15)5-3-10/h2-5,7,9,13,19H,6,8H2,1H3,(H,16,20)
• InChIKey: OQUNWHLQVZYXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.414191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58744645
• LogD (pH = 7.4): 0.5875594
• Log P: 0.58756506
• 摩尔折射率: 83.898 cm^3
• 极化性: 27.392458 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: 0.56
• LOG S: -1.7
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5