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

• ChemBase编号: 478115
• 分子式: C15H14F3N7O
• 平均质量: 365.3131696
• 单一同位素质量: 365.12119276
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2nc(C(F)(F)F)ccn2)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N7O/c1-9-5-12(24(2)23-9)22-13(26)8-25-7-10(6-20-25)14-19-4-3-11(21-14)15(16,17)18/h3-7H,8H2,1-2H3,(H,22,26)
• InChIKey: DMYRHMMICFQBPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5383016
• LogD (pH = 7.4): 1.5389835
• Log P: 1.5389931
• 摩尔折射率: 119.7486 cm^3
• 极化性: 31.690645 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.55
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4