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

• ChemBase编号: 667677
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1(c(nnc1C)SCCNC(=O)CC1c2c(CC1)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)CC2CCc3c2cccc3)nnc1C
• InChI: InChI=1S/C18H24N4OS/c1-3-22-13(2)20-21-18(22)24-11-10-19-17(23)12-15-9-8-14-6-4-5-7-16(14)15/h4-7,15H,3,8-12H2,1-2H3,(H,19,23)
• InChIKey: YXDVRLXRIVRXQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.287688
• LogD (pH = 7.4): 2.2881348
• Log P: 2.2881405
• 摩尔折射率: 100.2545 cm^3
• 极化性: 37.585487 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7