4-chloro-5-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-3-methyl-1H-pyrazole

• ChemBase编号: 509352
• 分子式: C14H15ClFN3O
• 平均质量: 295.7398032
• 单一同位素质量: 295.08876802
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H15ClFN3O/c1-9-14(15)13(18-17-9)8-19-6-12(7-19)20-11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3,(H,17,18)
• InChIKey: RUPRRNBUUHFYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-3-methyl-1H-pyrazole
• IUPAC传统名: 4-chloro-3-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-5-methyl-2H-pyrazole
• 别名: 4-chloro-5-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-3-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.743286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4656272
• LogD (pH = 7.4): 2.5480769
• Log P: 2.5492363
• 摩尔折射率: 76.0317 cm^3
• 极化性: 28.946596 Å^3
• 极化表面积: 41.15 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: 2.74
• LOG S: -2.69
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4