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

• ChemBase编号: 673952
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(nc(nn1CCO)CCSC)C1c2c(CC1)cccc2
• Canonical SMILES: OCCn1nc(nc1C1CCc2c1cccc2)CCSC
• InChI: InChI=1S/C16H21N3OS/c1-21-11-8-15-17-16(19(18-15)9-10-20)14-7-6-12-4-2-3-5-13(12)14/h2-5,14,20H,6-11H2,1H3
• InChIKey: IDVSSGGXYDZBHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0451422
• LogD (pH = 7.4): 3.0453274
• Log P: 3.0453298
• 摩尔折射率: 99.1095 cm^3
• 极化性: 33.208923 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.21
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6