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

• ChemBase编号: 633031
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c1(n(nc(n1)C)C1CCCCC1)Cc1sc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)Cc1sc(nc1C)C)C1CCCCC1
• InChI: InChI=1S/C15H22N4S/c1-10-14(20-12(3)16-10)9-15-17-11(2)18-19(15)13-7-5-4-6-8-13/h13H,4-9H2,1-3H3
• InChIKey: PIFGJOSTNBFAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-methyl-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-methyl-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): 3.0585337
• LogD (pH = 7.4): 3.0622342
• Log P: 3.0622814
• 摩尔折射率: 92.9614 cm^3
• 极化性: 30.913296 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.73
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3