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

• ChemBase编号: 346509
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: n1(c(nnc1)CCC(=O)NCc1c(OC(F)(F)F)cccc1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H15F3N4O2/c1-21-9-19-20-12(21)6-7-13(22)18-8-10-4-2-3-5-11(10)23-14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,22)
• InChIKey: DVSVODAXXUWJAM-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-(trifluoromethoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.501133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6380719
• LogD (pH = 7.4): 1.6382433
• Log P: 1.6382458
• 摩尔折射率: 73.8615 cm^3
• 极化性: 28.15097 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.59
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7