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

• ChemBase编号: 370434
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1(c(nc(n1)CC(=O)N)CSc1oc(nn1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CSc1nnc(o1)C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H18N6O2S/c1-10-20-21-17(25-10)26-9-16-19-15(8-14(18)24)22-23(16)13-6-5-11-3-2-4-12(11)7-13/h5-7H,2-4,8-9H2,1H3,(H2,18,24)
• InChIKey: GPNXJEOOSOCIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 112.72 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.9545355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8465966
• LogD (pH = 7.4): 1.8466028
• Log P: 1.8466028
• 摩尔折射率: 100.9514 cm^3
• 极化性: 37.48402 Å^3
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 6