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

• ChemBase编号: 759688
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: n1c(n(nc1C1CCCC1)CCO)C(OC(C)C)C
• Canonical SMILES: OCCn1nc(nc1C(OC(C)C)C)C1CCCC1
• InChI: InChI=1S/C14H25N3O2/c1-10(2)19-11(3)14-15-13(12-6-4-5-7-12)16-17(14)8-9-18/h10-12,18H,4-9H2,1-3H3
• InChIKey: SQCKRLUYZLROKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3120828
• LogD (pH = 7.4): 2.3120942
• Log P: 2.3120944
• 摩尔折射率: 86.2088 cm^3
• 极化性: 28.786135 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.384319
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.58
• LOG S: -2.5
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4