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

• ChemBase编号: 755804
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(c(nc(n1)CC(=O)N)C(CCSC)O)C1Cc2c(C1)cccc2
• Canonical SMILES: CSCCC(c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N)O
• InChI: InChI=1S/C17H22N4O2S/c1-24-7-6-14(22)17-19-16(10-15(18)23)20-21(17)13-8-11-4-2-3-5-12(11)9-13/h2-5,13-14,22H,6-10H2,1H3,(H2,18,23)
• InChIKey: PWNODSHREWKARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.373858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8634441
• LogD (pH = 7.4): 1.8634486
• Log P: 1.8634492
• 摩尔折射率: 106.9991 cm^3
• 极化性: 36.35637 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.79
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 7