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

• ChemBase编号: 504343
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1(c(nc(n1)CCSC)Cn1c(c(nc1)C)C)c1c(OC)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1cnc(c1C)C)c1ccccc1OC
• InChI: InChI=1S/C18H23N5OS/c1-13-14(2)22(12-19-13)11-18-20-17(9-10-25-4)21-23(18)15-7-5-6-8-16(15)24-3/h5-8,12H,9-11H2,1-4H3
• InChIKey: YTOOYYBGRYSEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8197969
• LogD (pH = 7.4): 2.7544856
• Log P: 2.911889
• 摩尔折射率: 103.2949 cm^3
• 极化性: 39.244736 Å^3
• 极化表面积: 57.76 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: 3.25
• LOG S: -4.58
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7