5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(4-methylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 567850
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n1(c(nc(n1)CCSC)CCn1c(ncc1)C)c1ccc(cc1)C
• Canonical SMILES: CSCCc1nc(n(n1)c1ccc(cc1)C)CCn1ccnc1C
• InChI: InChI=1S/C18H23N5S/c1-14-4-6-16(7-5-14)23-18(20-17(21-23)9-13-24-3)8-11-22-12-10-19-15(22)2/h4-7,10,12H,8-9,11,13H2,1-3H3
• InChIKey: IRDIKFDLYOHEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(4-methylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(2-methylimidazol-1-yl)ethyl]-1-(4-methylphenyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(4-methylphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.577495
• LogD (pH = 7.4): 3.4287448
• Log P: 3.679174
• 摩尔折射率: 101.2718 cm^3
• 极化性: 38.488953 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.35
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7