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

• ChemBase编号: 370454
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: n1c(nn(c1CCc1nc(no1)c1c(F)cccc1)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1CCc1onc(n1)c1ccccc1F)C1CCCC1
• InChI: InChI=1S/C19H22FN5O2/c20-15-8-4-3-7-14(15)19-22-17(27-24-19)10-9-16-21-18(13-5-1-2-6-13)23-25(16)11-12-26/h3-4,7-8,13,26H,1-2,5-6,9-12H2
• InChIKey: DYIBKFPVZXYGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7474973
• LogD (pH = 7.4): 3.7478623
• Log P: 3.7478669
• 摩尔折射率: 121.086 cm^3
• 极化性: 37.109806 Å^3
• 极化表面积: 89.86 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.05
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 7