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

• ChemBase编号: 793617
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: n1(c(nnc1)CN1CCN(c2ccc(cc2)F)CC1)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1nncn1c1cccc(c1)C
• InChI: InChI=1S/C20H22FN5/c1-16-3-2-4-19(13-16)26-15-22-23-20(26)14-24-9-11-25(12-10-24)18-7-5-17(21)6-8-18/h2-8,13,15H,9-12,14H2,1H3
• InChIKey: GGZONTMRAOMQNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5301082
• LogD (pH = 7.4): 3.1660538
• Log P: 3.184885
• 摩尔折射率: 113.8985 cm^3
• 极化性: 38.68406 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: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.23
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4