4-chloro-N-{[3-(difluoromethoxy)phenyl]methyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 390287
• 分子式: C14H14ClF2N3O2
• 平均质量: 329.7296664
• 单一同位素质量: 329.07426082
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1nn(c(c1Cl)C)C)F
• InChI: InChI=1S/C14H14ClF2N3O2/c1-8-11(15)12(19-20(8)2)13(21)18-7-9-4-3-5-10(6-9)22-14(16)17/h3-6,14H,7H2,1-2H3,(H,18,21)
• InChIKey: RYPCGZJGNZINMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[3-(difluoromethoxy)phenyl]methyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{[3-(difluoromethoxy)phenyl]methyl}-1,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(difluoromethoxy)benzyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.438598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1584375
• LogD (pH = 7.4): 3.1584034
• Log P: 3.1584387
• 摩尔折射率: 89.6037 cm^3
• 极化性: 29.016088 Å^3
• 极化表面积: 56.15 Å^2