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

• ChemBase编号: 602612
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: n1(c(nc(n1)CC(C)C)CCC(N1CCN(CC1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCC(N1CCN(CC1)C)C)c1ccccc1C)C
• InChI: InChI=1S/C22H35N5/c1-17(2)16-21-23-22(27(24-21)20-9-7-6-8-18(20)3)11-10-19(4)26-14-12-25(5)13-15-26/h6-9,17,19H,10-16H2,1-5H3
• InChIKey: GIERTEYJHBEJTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5361124
• LogD (pH = 7.4): 3.305917
• Log P: 4.5149617
• 摩尔折射率: 114.8289 cm^3
• 极化性: 44.43257 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.94
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7