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

• ChemBase编号: 695261
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H16F3N5O/c1-11-9-15(24(2)22-11)21-16(26)10-25-8-7-14(23-25)12-5-3-4-6-13(12)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,26)
• InChIKey: PSFOJAYDZLQSJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.07

JChem

• 摩尔折射率: 112.8094 cm^3
• 极化性: 33.939575 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.067152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.872106
• LogD (pH = 7.4): 2.8728263
• Log P: 2.8728366