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

• ChemBase编号: 632981
• 分子式: C11H11ClFN3O
• 平均质量: 255.6759432
• 单一同位素质量: 255.05746789
• SMILES: c1(n(ncn1)CCO)Cc1cc(cc(c1)Cl)F
• Canonical SMILES: OCCn1ncnc1Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C11H11ClFN3O/c12-9-3-8(4-10(13)6-9)5-11-14-7-15-16(11)1-2-17/h3-4,6-7,17H,1-2,5H2
• InChIKey: ABVVQXBYIAADJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7282488
• LogD (pH = 7.4): 1.7286305
• Log P: 1.7286354
• 摩尔折射率: 74.6116 cm^3
• 极化性: 23.485302 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.7
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4