N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

• ChemBase编号: 672167
• 分子式: C14H12F6N4O
• 平均质量: 366.2616992
• 单一同位素质量: 366.09153034
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H12F6N4O/c1-6(11-22-7(2)23-24-11)21-12(25)8-3-9(13(15,16)17)5-10(4-8)14(18,19)20/h3-6H,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: UQUIPSWBKFYUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.02706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.335785
• LogD (pH = 7.4): 3.3263526
• Log P: 3.336199
• 摩尔折射率: 77.8999 cm^3
• 极化性: 26.91005 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: 3.04
• LOG S: -4.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5