2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 740745
• 分子式: C16H20F2N4O
• 平均质量: 322.3530064
• 单一同位素质量: 322.16051772
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Cn1nc(cc1C)C(F)F)C
• InChI: InChI=1S/C16H20F2N4O/c1-4-12-5-6-13(19-8-12)9-21(3)15(23)10-22-11(2)7-14(20-22)16(17)18/h5-8,16H,4,9-10H2,1-3H3
• InChIKey: ATYAHJMENRGUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[(5-ethylpyridin-2-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): 1.7624898
• LogD (pH = 7.4): 1.8107132
• Log P: 1.8113668
• 摩尔折射率: 94.1173 cm^3
• 极化性: 31.091238 Å^3
• 极化表面积: 51.02 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: 1.55
• LOG S: -1.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5