1-{[4-(2,5-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(4-fluorophenyl)piperazine

• ChemBase编号: 677338
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: n1(c(nnc1)CN1CCN(c2ccc(cc2)F)CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1CN1CCN(CC1)c1ccc(cc1)F)OC
• InChI: InChI=1S/C21H24FN5O2/c1-28-18-7-8-20(29-2)19(13-18)27-15-23-24-21(27)14-25-9-11-26(12-10-25)17-5-3-16(22)4-6-17/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: PVCQEXUMJHEJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9352412
• LogD (pH = 7.4): 2.347265
• Log P: 2.356121
• 摩尔折射率: 121.7837 cm^3
• 极化性: 41.97204 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.07
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6