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

• ChemBase编号: 586525
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: n1(c(nc(n1)C)CSc1n(cnn1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: Cc1nn(c(n1)CSc1nncn1C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H18N6S/c1-11-18-15(9-23-16-19-17-10-21(16)2)22(20-11)14-7-6-12-4-3-5-13(12)8-14/h6-8,10H,3-5,9H2,1-2H3
• InChIKey: FABGVQFDWQGAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.647565
• LogD (pH = 7.4): 2.6477087
• Log P: 2.6477106
• 摩尔折射率: 95.4865 cm^3
• 极化性: 35.124504 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.4
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4