2-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 567621
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1(nc(c(c1C)c1cc(C(F)(F)F)cc(c1)OC)C)CC(=O)N
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1c(C)nn(c1C)CC(=O)N
• InChI: InChI=1S/C15H16F3N3O2/c1-8-14(9(2)21(20-8)7-13(19)22)10-4-11(15(16,17)18)6-12(5-10)23-3/h4-6H,7H2,1-3H3,(H2,19,22)
• InChIKey: HKRJPHNNQZKUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl}acetamide
• 别名: 2-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.019547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7692384
• LogD (pH = 7.4): 1.770465
• Log P: 1.7704806
• 摩尔折射率: 90.1825 cm^3
• 极化性: 30.091326 Å^3
• 极化表面积: 70.14 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: 1
• Log P: 2.96
• LOG S: -4.12
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 5