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

• ChemBase编号: 495766
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: n1(nc(nc1Cc1cc(c(cc1)O)F)C1CC1)c1ncccc1
• Canonical SMILES: Oc1ccc(cc1F)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C17H15FN4O/c18-13-9-11(4-7-14(13)23)10-16-20-17(12-5-6-12)21-22(16)15-3-1-2-8-19-15/h1-4,7-9,12,23H,5-6,10H2
• InChIKey: CWVRTKLLLHWGCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.341089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8254511
• LogD (pH = 7.4): 3.7793143
• Log P: 3.8261778
• 摩尔折射率: 85.1339 cm^3
• 极化性: 31.313648 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.15
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4