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

• ChemBase编号: 376412
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1(c(nnc1)CN1CCN(c2ccc(cc2)F)CC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1CN1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN5O/c1-16-3-8-20(28-2)19(13-16)27-15-23-24-21(27)14-25-9-11-26(12-10-25)18-6-4-17(22)5-7-18/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: BBBZAFRFEZSVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5438924
• LogD (pH = 7.4): 3.0161777
• Log P: 3.0272138
• 摩尔折射率: 120.3617 cm^3
• 极化性: 41.207207 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.37
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5