1-cyclohexyl-3-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 790238
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: n1(c(nc(n1)C)CCc1c(ncs1)C)C1CCCCC1
• Canonical SMILES: Cc1nc(n(n1)C1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C15H22N4S/c1-11-14(20-10-16-11)8-9-15-17-12(2)18-19(15)13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3
• InChIKey: WVVODRHANFWIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-3-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)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): 3.242293
• LogD (pH = 7.4): 3.2446246
• Log P: 3.2446544
• 摩尔折射率: 93.2757 cm^3
• 极化性: 30.915722 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.52
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4