1-(difluoromethyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 708879
• 分子式: C13H17F2N5O
• 平均质量: 297.3037864
• 单一同位素质量: 297.14011663
• SMILES: c1(n(ncc1)C(F)F)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C13H17F2N5O/c1-9(2)7-19-8-16-5-10(19)6-17-12(21)11-3-4-18-20(11)13(14)15/h3-5,8-9,13H,6-7H2,1-2H3,(H,17,21)
• InChIKey: UDQQULIDAFXJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.009847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84089893
• LogD (pH = 7.4): 1.2836416
• Log P: 1.3161651
• 摩尔折射率: 84.9087 cm^3
• 极化性: 26.94991 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: 0.18
• LOG S: -2.83
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5