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

• ChemBase编号: 348398
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OC1CN(C1)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C19H16ClN3O3/c20-13-5-4-8-15(9-13)26-16-11-22(12-16)19(25)17-10-18(24)23(21-17)14-6-2-1-3-7-14/h1-10,16,21H,11-12H2
• InChIKey: IINGTXQJJYIOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[3-(3-chlorophenoxy)azetidin-1-yl]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): 1.9387517
• LogD (pH = 7.4): 1.2813741
• Log P: 2.4791775
• 摩尔折射率: 108.295 cm^3
• 极化性: 37.231777 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: 2.34
• LOG S: -3.9
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4