3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 623420
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: n1(c(nnc1)CCC(=O)NCCc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c1-22-10-20-21-13(22)5-6-14(23)19-8-7-11-3-2-4-12(9-11)15(16,17)18/h2-4,9-10H,5-8H2,1H3,(H,19,23)
• InChIKey: MNJXCFRJDFSZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.884074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3734701
• LogD (pH = 7.4): 1.3736416
• Log P: 1.3736439
• 摩尔折射率: 81.5199 cm^3
• 极化性: 29.188124 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7