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

• ChemBase编号: 544318
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(cc1)c1ccc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ccc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O/c1-11(2)26-21-9-15(24-26)22-16(27)10-25-8-7-14(23-25)12-3-5-13(6-4-12)17(18,19)20/h3-9,11H,10H2,1-2H3,(H,22,24,27)
• InChIKey: UHRZZMJPBCZQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.825824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.344217
• LogD (pH = 7.4): 3.3441596
• Log P: 3.3443158
• 摩尔折射率: 117.3741 cm^3
• 极化性: 35.00326 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.81
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5