5-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

• ChemBase编号: 689852
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(nnn(c1)CCCCCO)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: OCCCCCn1nnc(c1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C16H18FN5O/c17-13-5-6-16(22-9-4-7-18-22)14(11-13)15-12-21(20-19-15)8-2-1-3-10-23/h4-7,9,11-12,23H,1-3,8,10H2
• InChIKey: HZDNTAXVVJJSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol
• IUPAC传统名: 5-{4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}pentan-1-ol
• 别名: 5-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.613558
• LogD (pH = 7.4): 2.6136146
• Log P: 2.6136153
• 摩尔折射率: 97.064 cm^3
• 极化性: 33.692684 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.88
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7