5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-(4-fluorophenyl)-1H-pyrazole

• ChemBase编号: 859650
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c1-2-14-5-3-4-6-20(14)27-17-12-25(13-17)21(26)19-11-18(23-24-19)15-7-9-16(22)10-8-15/h3-11,17H,2,12-13H2,1H3,(H,23,24)
• InChIKey: WKOYWYNJYOCLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-(4-fluorophenyl)-1H-pyrazole
• IUPAC传统名: 3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-(4-fluorophenyl)-2H-pyrazole
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-3-(4-fluorophenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.399025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1614094
• LogD (pH = 7.4): 4.157258
• Log P: 4.161483
• 摩尔折射率: 101.3709 cm^3
• 极化性: 39.245014 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5