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

• ChemBase编号: 749073
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(nc(n1)C)c1ccc(CN2CCN(CC2)C)cc1)c1cc(ncc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C21H26N6/c1-16-14-20(8-9-22-16)27-21(23-17(2)24-27)19-6-4-18(5-7-19)15-26-12-10-25(3)11-13-26/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: ACVRKDLCAZWLTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7706926
• LogD (pH = 7.4): 0.81047416
• Log P: 2.6143582
• 摩尔折射率: 120.3472 cm^3
• 极化性: 42.829704 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4