2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[1-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 591249
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1(c(nc(n1)CC(=O)N)C(SC)C)c1cc2c(cc1)CCC2
• Canonical SMILES: CSC(c1nc(nn1c1ccc2c(c1)CCC2)CC(=O)N)C
• InChI: InChI=1S/C16H20N4OS/c1-10(22-2)16-18-15(9-14(17)21)19-20(16)13-7-6-11-4-3-5-12(11)8-13/h6-8,10H,3-5,9H2,1-2H3,(H2,17,21)
• InChIKey: DZLNPQAPZLIZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[1-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[1-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[1-(methylthio)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.794151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.110915
• LogD (pH = 7.4): 3.1109202
• Log P: 3.1109204
• 摩尔折射率: 90.6805 cm^3
• 极化性: 34.633625 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.76
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5