N,2-dimethyl-3-[4-(2,3,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase编号: 351109
• 分子式: C13H13F3N4O
• 平均质量: 298.2637296
• 单一同位素质量: 298.10414572
• SMILES: c1(nnn(c1)CC(C(=O)NC)C)c1c(c(cc(c1)F)F)F
• Canonical SMILES: CNC(=O)C(Cn1nnc(c1)c1cc(F)cc(c1F)F)C
• InChI: InChI=1S/C13H13F3N4O/c1-7(13(21)17-2)5-20-6-11(18-19-20)9-3-8(14)4-10(15)12(9)16/h3-4,6-7H,5H2,1-2H3,(H,17,21)
• InChIKey: LXGXTEKKCWZAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-[4-(2,3,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC传统名: N,2-dimethyl-3-[4-(2,3,5-trifluorophenyl)-1,2,3-triazol-1-yl]propanamide
• 别名: N,2-dimethyl-3-[4-(2,3,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.477049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1561265
• LogD (pH = 7.4): 2.156127
• Log P: 2.1561272
• 摩尔折射率: 80.8092 cm^3
• 极化性: 26.797527 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4