4,4,4-trifluoro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

• ChemBase编号: 502492
• 分子式: C13H13F3N4O
• 平均质量: 298.2637296
• 单一同位素质量: 298.10414572
• SMILES: n1c(n[nH]c1CNC(=O)CCC(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(CCC(F)(F)F)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C13H13F3N4O/c14-13(15,16)7-6-11(21)17-8-10-18-12(20-19-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,21)(H,18,19,20)
• InChIKey: AJRRXHAKZKOTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]butanamide
• 别名: 4,4,4-trifluoro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

理论计算性质

JChem

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.050603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3329449
• LogD (pH = 7.4): 2.2492428
• Log P: 2.3341393
• 摩尔折射率: 81.586 cm^3
• 极化性: 26.263475 Å^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.89