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

• ChemBase编号: 466184
• 分子式: C16H21N7S2
• 平均质量: 375.51484
• 单一同位素质量: 375.12998571
• SMILES: c1(nc(nn1C1CCCCC1)Cn1ncnc1)CSc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)SCc1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C16H21N7S2/c1-12-8-24-16(19-12)25-9-15-20-14(7-22-11-17-10-18-22)21-23(15)13-5-3-2-4-6-13/h8,10-11,13H,2-7,9H2,1H3
• InChIKey: YQCODGSTPSLSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-{[(4-methyl-1,3-thiazol-2-yl)thio]methyl}-3-(1H-1,2,4-triazol-1-ylmethyl)-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): 2.8308048
• LogD (pH = 7.4): 2.8310668
• Log P: 2.8310702
• 摩尔折射率: 123.4698 cm^3
• 极化性: 37.873882 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.45
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6