N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 433781
• 分子式: C15H20F3N5O
• 平均质量: 343.3474096
• 单一同位素质量: 343.16199495
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C15H20F3N5O/c1-14(2,3)12(8-23-6-5-19-9-23)20-13(24)10-7-11(15(16,17)18)21-22(10)4/h5-7,9,12H,8H2,1-4H3,(H,20,24)
• InChIKey: ODTNQXPMOPSBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.114039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7166731
• LogD (pH = 7.4): 2.1810443
• Log P: 2.24812
• 摩尔折射率: 94.1687 cm^3
• 极化性: 30.421562 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6