2-[4-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 752352
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: n1(nc(c(c1C)c1ccc(cc1)F)C)CC(=O)Nc1nnn(c1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1ccc(cc1)F)C)Nc1nnn(c1)C
• InChI: InChI=1S/C16H17FN6O/c1-10-16(12-4-6-13(17)7-5-12)11(2)23(20-10)9-15(24)18-14-8-22(3)21-19-14/h4-8H,9H2,1-3H3,(H,18,24)
• InChIKey: SVDKSPVTOWAILR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.844542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0744336
• LogD (pH = 7.4): 2.0755274
• Log P: 2.0756917
• 摩尔折射率: 111.991 cm^3
• 极化性: 33.456463 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.42
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4