1,5-dimethyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 696331
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-16-9-7-8-12-21(16)27-19-13-24(14-19)15-20-17(2)23(3)25(22(20)26)18-10-5-4-6-11-18/h4-12,19H,13-15H2,1-3H3
• InChIKey: CWLYUOYILSJUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8648521
• LogD (pH = 7.4): 3.0094147
• Log P: 3.0882108
• 摩尔折射率: 107.57 cm^3
• 极化性: 41.10113 Å^3
• 极化表面积: 36.02 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: 2.74
• LOG S: -4.19
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 5