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

• ChemBase编号: 751154
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: n1(c(nc(n1)C)c1ccc(CN2CCN(CC2)C)cc1)c1cc(F)ccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(nn1c1cccc(c1)F)C
• InChI: InChI=1S/C21H24FN5/c1-16-23-21(27(24-16)20-5-3-4-19(22)14-20)18-8-6-17(7-9-18)15-26-12-10-25(2)11-13-26/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: XVRZPAKNEGKURP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8965636
• LogD (pH = 7.4): 2.678577
• Log P: 3.7943683
• 摩尔折射率: 118.129 cm^3
• 极化性: 41.5843 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: 2.78
• LOG S: -3.23
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4