N-{2-[1-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-4-fluorobenzamide

• ChemBase编号: 685379
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: n1(c(nc(n1)C)CCNC(=O)c1ccc(cc1)F)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nc(nn1c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H15F3N4O/c1-11-23-17(25(24-11)14-6-7-15(20)16(21)10-14)8-9-22-18(26)12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,22,26)
• InChIKey: RSDWRNCWNNEBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3738778
• LogD (pH = 7.4): 3.3739104
• Log P: 3.373911
• 摩尔折射率: 91.4815 cm^3
• 极化性: 33.506195 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.13
• LOG S: -4.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5