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

• ChemBase编号: 552641
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: n1c(cnn1CC)NC(=O)Cn1nc(cc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6O/c1-2-25-20-9-14(23-25)21-15(26)10-24-8-7-13(22-24)11-3-5-12(6-4-11)16(17,18)19/h3-9H,2,10H2,1H3,(H,21,23,26)
• InChIKey: PUJLKYJIINVHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-2-{3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl}acetamide
• 别名: N-(2-ethyl-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: 10.826774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.927642
• LogD (pH = 7.4): 2.9275851
• Log P: 2.9277406
• 摩尔折射率: 112.9553 cm^3
• 极化性: 33.184235 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: 3.03
• LOG S: -4.44
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5