4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1-methyl-3-phenyl-1H-pyrazole

• ChemBase编号: 369702
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-23-12-17(21(22-23)16-8-4-3-5-9-16)13-24-14-18(15-24)26-20-11-7-6-10-19(20)25-2/h3-12,18H,13-15H2,1-2H3
• InChIKey: PJJVQSYILRTGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1-methyl-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1-methyl-3-phenylpyrazole
• 别名: 4-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}-1-methyl-3-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6039872
• LogD (pH = 7.4): 3.6841156
• Log P: 3.7501988
• 摩尔折射率: 112.9849 cm^3
• 极化性: 40.828846 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.78
• LOG S: -3.11
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6