2-{4-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 658735
• 分子式: C13H11ClF3N3O2
• 平均质量: 333.6935496
• 单一同位素质量: 333.04918895
• SMILES: c1(cn(nc1)CC(=O)NC)c1c(ccc(OC(F)(F)F)c1)Cl
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cc(ccc1Cl)OC(F)(F)F
• InChI: InChI=1S/C13H11ClF3N3O2/c1-18-12(21)7-20-6-8(5-19-20)10-4-9(2-3-11(10)14)22-13(15,16)17/h2-6H,7H2,1H3,(H,18,21)
• InChIKey: MZMNTHHPEOGTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[2-chloro-5-(trifluoromethoxy)phenyl]pyrazol-1-yl}-N-methylacetamide
• 别名: 2-{4-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.540082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9781613
• LogD (pH = 7.4): 2.9782035
• Log P: 2.9782043
• 摩尔折射率: 80.7762 cm^3
• 极化性: 28.598343 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.37
• LOG S: -3.66
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5