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

• ChemBase编号: 426454
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: n1(c(nc(n1)CCSC)CCN1CCN(CC1)C)Cc1cc(ccc1)C
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCN(CC1)C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H31N5S/c1-17-5-4-6-18(15-17)16-25-20(21-19(22-25)8-14-26-3)7-9-24-12-10-23(2)11-13-24/h4-6,15H,7-14,16H2,1-3H3
• InChIKey: PBHJPQNNZRKJIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7740015
• LogD (pH = 7.4): 2.5662625
• Log P: 3.4992568
• 摩尔折射率: 124.1141 cm^3
• 极化性: 43.021908 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.82
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8