1-(difluoromethyl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 355110
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1n(ncc1)C(F)F
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1ccnn1C(F)F)c1ccccc1
• InChI: InChI=1S/C17H17F2N5O/c1-3-13-11(2)15(23(22-13)12-7-5-4-6-8-12)21-16(25)14-9-10-20-24(14)17(18)19/h4-10,17H,3H2,1-2H3,(H,21,25)
• InChIKey: ZTLMAVABIFEESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.313392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8600101
• LogD (pH = 7.4): 3.8601842
• Log P: 3.860187
• 摩尔折射率: 102.2559 cm^3
• 极化性: 33.500744 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4