3-(4-fluorophenyl)-4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 548919
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O2/c1-25-17-3-2-4-18(9-17)26-19-12-24(13-19)11-15-10-22-23-20(15)14-5-7-16(21)8-6-14/h2-10,19H,11-13H2,1H3,(H,22,23)
• InChIKey: SOPLUTRIPTXGHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6612735
• LogD (pH = 7.4): 3.708767
• Log P: 3.7692246
• 摩尔折射率: 97.9853 cm^3
• 极化性: 38.679108 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.19
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6