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

• ChemBase编号: 537923
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(nc(c(c1C)CC(=O)NCCOc1c(F)cccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCOc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-15-18(16(2)25(24-15)17-8-4-3-5-9-17)14-21(26)23-12-13-27-20-11-7-6-10-19(20)22/h3-11H,12-14H2,1-2H3,(H,23,26)
• InChIKey: XCUUYYWPVZGCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.956 cm^3
• 极化性: 39.423737 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.813596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2303274
• LogD (pH = 7.4): 3.2312176
• Log P: 3.231229

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.68