4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluorophenol

• ChemBase编号: 459590
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: n1c(n[nH]c1Cc1cc(c(cc1)O)F)C1CC1
• Canonical SMILES: Oc1ccc(cc1F)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H12FN3O/c13-9-5-7(1-4-10(9)17)6-11-14-12(16-15-11)8-2-3-8/h1,4-5,8,17H,2-3,6H2,(H,14,15,16)
• InChIKey: IENPUTLUIPHQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluorophenol
• IUPAC传统名: 4-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-2-fluorophenol
• 别名: 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.340635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7454345
• LogD (pH = 7.4): 2.6993647
• Log P: 2.746407
• 摩尔折射率: 62.303 cm^3
• 极化性: 22.643723 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -0.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3