2-{5-[3-(4-fluorophenyl)propyl]-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 781397
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(nc(n(n1)CCO)CCCc1ccc(F)cc1)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CCCc1ccc(cc1)F)C(c1ccccc1)O
• InChI: InChI=1S/C20H22FN3O2/c21-17-11-9-15(10-12-17)5-4-8-18-22-20(23-24(18)13-14-25)19(26)16-6-2-1-3-7-16/h1-3,6-7,9-12,19,25-26H,4-5,8,13-14H2
• InChIKey: NVDKUQFNVOJNCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.39839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5928276
• LogD (pH = 7.4): 3.5928795
• Log P: 3.5928845
• 摩尔折射率: 109.6933 cm^3
• 极化性: 37.152225 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 8