5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 524785
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cc(=O)n([nH]1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-14-7-6-8-15(2)20(14)27-17-12-23(13-17)21(26)18-11-19(25)24(22-18)16-9-4-3-5-10-16/h3-11,17,22H,12-13H2,1-2H3
• InChIKey: GYBXSLMGERDXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.00646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3615499
• LogD (pH = 7.4): 1.7041723
• Log P: 2.9019756
• 摩尔折射率: 113.5726 cm^3
• 极化性: 38.86312 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4