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

• ChemBase编号: 522572
• 分子式: C13H11F3N8O
• 平均质量: 352.2746496
• 单一同位素质量: 352.10079167
• SMILES: c1(c2nc(C(F)(F)F)ccn2)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N8O/c1-23-18-5-10(22-23)21-11(25)7-24-6-8(4-19-24)12-17-3-2-9(20-12)13(14,15)16/h2-6H,7H2,1H3,(H,21,22,25)
• InChIKey: TUFANTTYASHPAP-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-{4-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.827721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4728812
• LogD (pH = 7.4): 1.472746
• Log P: 1.4729028
• 摩尔折射率: 115.1459 cm^3
• 极化性: 29.165325 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.28
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4