1-cyclohexyl-3-(2-methyl-1,3-thiazol-4-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 502647
• 分子式: C16H21N7S2
• 平均质量: 375.51484
• 单一同位素质量: 375.12998571
• SMILES: c1(nn(c(n1)CSc1n(cnn1)C)C1CCCCC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)CSc1nncn1C)C1CCCCC1
• InChI: InChI=1S/C16H21N7S2/c1-11-18-13(8-24-11)15-19-14(9-25-16-20-17-10-22(16)2)23(21-15)12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3
• InChIKey: HGJIWEILUZCCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-methyl-1,3-thiazol-4-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole
• 别名: 1-cyclohexyl-3-(2-methyl-1,3-thiazol-4-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7656822
• LogD (pH = 7.4): 2.7658467
• Log P: 2.7658489
• 摩尔折射率: 124.225 cm^3
• 极化性: 38.56429 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.6
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5