1-{2-[1-(2,3-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 428547
• 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)c1c(c(ccc1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCN(CC1)C)c1cccc(c1C)C
• InChI: InChI=1S/C20H31N5S/c1-16-6-5-7-18(17(16)2)25-20(21-19(22-25)9-15-26-4)8-10-24-13-11-23(3)12-14-24/h5-7H,8-15H2,1-4H3
• InChIKey: VDYOUQRYFVASAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1952177
• LogD (pH = 7.4): 2.9873812
• Log P: 3.9247987
• 摩尔折射率: 114.001 cm^3
• 极化性: 43.712704 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: 3.1
• LOG S: -3.56
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7