2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 343230
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cn1nc(cc1C)C(F)F)C
• InChI: InChI=1S/C18H18F3N5O/c1-12-7-16(18(20)21)23-25(12)11-17(27)24(2)9-13-8-22-26(10-13)15-5-3-14(19)4-6-15/h3-8,10,18H,9,11H2,1-2H3
• InChIKey: SCCZPTPTVQMUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2180533
• LogD (pH = 7.4): 2.2180972
• Log P: 2.2180977
• 摩尔折射率: 105.7323 cm^3
• 极化性: 35.17394 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.0
• LOG S: -3.66
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6