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

• ChemBase编号: 779037
• 分子式: C9H13F3N4O
• 平均质量: 250.2209296
• 单一同位素质量: 250.10414572
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCC(F)(F)F)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCC(F)(F)F
• InChI: InChI=1S/C9H13F3N4O/c1-5(8-14-6(2)15-16-8)13-7(17)3-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: YKRBZASUIOEZKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.979592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0148681
• LogD (pH = 7.4): 1.0043795
• Log P: 1.0152955
• 摩尔折射率: 55.2932 cm^3
• 极化性: 19.855597 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5