2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 730280
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(c2nnn(c2)CC(=O)Nc2c(cc(cc2)C)F)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1nnn(c1)CC(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C18H21FN6O/c1-5-25-13(4)18(12(3)22-25)16-9-24(23-21-16)10-17(26)20-15-7-6-11(2)8-14(15)19/h6-9H,5,10H2,1-4H3,(H,20,26)
• InChIKey: MXFGSXRBZGEOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,2,3-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: 2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.54129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.736439
• LogD (pH = 7.4): 2.737273
• Log P: 2.7373137
• 摩尔折射率: 121.0953 cm^3
• 极化性: 37.06414 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.72
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5