4-[5-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 545024
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC(F)(F)F)C1CCOCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)C1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)9-23-15(12-5-7-25-8-6-12)21-14(22-23)11-3-1-10(2-4-11)13(20)24/h1-4,12H,5-9H2,(H2,20,24)
• InChIKey: OFLJHHHWCOJBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[5-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[5-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.9124775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2655826
• LogD (pH = 7.4): 2.2656333
• Log P: 2.265634
• 摩尔折射率: 107.2665 cm^3
• 极化性: 31.423525 Å^3
• 极化表面积: 83.03 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: 2.25
• LOG S: -3.71
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5