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

• ChemBase编号: 445500
• 分子式: C16H21F2N5
• 平均质量: 321.3682464
• 单一同位素质量: 321.17650214
• SMILES: n1(c(nc(n1)C)CCN1CCN(CC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCN(CC1)CCc1nc(nn1c1ccc(cc1F)F)C
• InChI: InChI=1S/C16H21F2N5/c1-12-19-16(5-6-22-9-7-21(2)8-10-22)23(20-12)15-4-3-13(17)11-14(15)18/h3-4,11H,5-10H2,1-2H3
• InChIKey: WCCWHHRVKPIFBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46089956
• LogD (pH = 7.4): 1.3312317
• Log P: 2.2471623
• 摩尔折射率: 87.2702 cm^3
• 极化性: 32.764984 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.78
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4