N-{[3-(pyridin-3-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 646917
• 分子式: C17H14F3N5O2
• 平均质量: 377.3205696
• 单一同位素质量: 377.10995937
• SMILES: n1n(c(nc1c1cnccc1)CNC(=O)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CC(=O)NCc1nc(nn1c1ccc(cc1)OC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H14F3N5O2/c1-11(26)22-10-15-23-16(12-3-2-8-21-9-12)24-25(15)13-4-6-14(7-5-13)27-17(18,19)20/h2-9H,10H2,1H3,(H,22,26)
• InChIKey: HGAGVAJYNORDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-3-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(pyridin-3-yl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-({3-pyridin-3-yl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.571773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1936743
• LogD (pH = 7.4): 3.2002847
• Log P: 3.2003725
• 摩尔折射率: 97.1625 cm^3
• 极化性: 34.42413 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6