2-{5-[(propan-2-ylsulfanyl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 497749
• 分子式: C13H19N3OS2
• 平均质量: 297.43946
• 单一同位素质量: 297.09695424
• SMILES: n1c(n(nc1Cc1sccc1)CCO)CSC(C)C
• Canonical SMILES: OCCn1nc(nc1CSC(C)C)Cc1cccs1
• InChI: InChI=1S/C13H19N3OS2/c1-10(2)19-9-13-14-12(15-16(13)5-6-17)8-11-4-3-7-18-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3
• InChIKey: YLMVPAAHQOFNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(propan-2-ylsulfanyl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(isopropylsulfanyl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[(isopropylthio)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.385063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5009463
• LogD (pH = 7.4): 2.5009735
• Log P: 2.5009737
• 摩尔折射率: 92.8507 cm^3
• 极化性: 30.930984 Å^3
• 极化表面积: 50.94 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: 1.99
• LOG S: -3.07
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7