N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 683270
• 分子式: C15H13F3N6O
• 平均质量: 350.2985296
• 单一同位素质量: 350.11029373
• SMILES: n1c(cnn1C)NC(=O)Cn1nc(cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O/c1-23-19-8-13(22-23)20-14(25)9-24-7-6-12(21-24)10-4-2-3-5-11(10)15(16,17)18/h2-8H,9H2,1H3,(H,20,22,25)
• InChIKey: IFXPNJVEPXPCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-{3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl}acetamide
• 别名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5708725
• LogD (pH = 7.4): 2.570778
• Log P: 2.5709326
• 摩尔折射率: 108.2067 cm^3
• 极化性: 31.372679 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: 2.5
• LOG S: -3.89
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4