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

• ChemBase编号: 863121
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: n1c([nH]nc1CC)SCc1n(C2Cc3c(C2)cccc3)ncn1
• Canonical SMILES: CCc1n[nH]c(n1)SCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H18N6S/c1-2-14-19-16(21-20-14)23-9-15-17-10-18-22(15)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,2,7-9H2,1H3,(H,19,20,21)
• InChIKey: DILUSXKXMSXVRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.254905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4006207
• LogD (pH = 7.4): 3.3463495
• Log P: 3.401426
• 摩尔折射率: 104.9151 cm^3
• 极化性: 34.44763 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5