2-{3-cyclopentyl-5-[2-(ethylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 335482
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: n1c(nn(c1CCSCC)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1CCSCC)C1CCCC1
• InChI: InChI=1S/C13H23N3OS/c1-2-18-10-7-12-14-13(11-5-3-4-6-11)15-16(12)8-9-17/h11,17H,2-10H2,1H3
• InChIKey: GNFIQMZDXVHNQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4635415
• LogD (pH = 7.4): 2.463904
• Log P: 2.4639087
• 摩尔折射率: 87.9731 cm^3
• 极化性: 29.228348 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: 1.91
• LOG S: -2.8
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7