4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 749173
• 分子式: C15H18FN3
• 平均质量: 259.3219232
• 单一同位素质量: 259.14847581
• SMILES: c1(CN2C(CC2)c2ccc(cc2)F)c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H18FN3/c1-10-14(11(2)18-17-10)9-19-8-7-15(19)12-3-5-13(16)6-4-12/h3-6,15H,7-9H2,1-2H3,(H,17,18)
• InChIKey: DUIFLOBJWLQENF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48074916
• LogD (pH = 7.4): 2.0697987
• Log P: 2.365135
• 摩尔折射率: 75.4249 cm^3
• 极化性: 28.06099 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.79
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3