2-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazol-4-yl]ethan-1-ol

• ChemBase编号: 494111
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(on1)Cn1ncc(c1)CCO)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: OCCc1cnn(c1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-4-6-17(7-5-15)20(9-2-3-10-20)19-22-18(26-23-19)14-24-13-16(8-11-25)12-21-24/h4-7,12-13,25H,2-3,8-11,14H2,1H3
• InChIKey: LHSADCQRMNDMRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.740662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8565118
• LogD (pH = 7.4): 3.856601
• Log P: 3.8566022
• 摩尔折射率: 122.4452 cm^3
• 极化性: 37.583447 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6