5-chloro-3-ethyl-4-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 585231
• 分子式: C16H19ClFN3O
• 平均质量: 323.7929632
• 单一同位素质量: 323.12006814
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(Oc2c(F)cccc2)C1
• Canonical SMILES: CCc1nn(c(c1CN1CC(C1)Oc1ccccc1F)Cl)C
• InChI: InChI=1S/C16H19ClFN3O/c1-3-14-12(16(17)20(2)19-14)10-21-8-11(9-21)22-15-7-5-4-6-13(15)18/h4-7,11H,3,8-10H2,1-2H3
• InChIKey: UWJWFADETAMGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9578142
• LogD (pH = 7.4): 3.165058
• Log P: 3.1684577
• 摩尔折射率: 95.9982 cm^3
• 极化性: 32.532715 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.06
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5