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

• ChemBase编号: 679056
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1c(nn(c1CCc1c(ncs1)C)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1CCc1scnc1C)C1CCCC1
• InChI: InChI=1S/C15H22N4OS/c1-11-13(21-10-16-11)6-7-14-17-15(12-4-2-3-5-12)18-19(14)8-9-20/h10,12,20H,2-9H2,1H3
• InChIKey: SSUPWBKNDFPTSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.409704
• LogD (pH = 7.4): 2.411856
• Log P: 2.4118834
• 摩尔折射率: 95.155 cm^3
• 极化性: 31.562532 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.62
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6