2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 513070
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(CC(=O)N2CC(C2)Oc2c(CC)cccc2)c([nH]nc1C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-4-14-7-5-6-8-17(14)23-15-10-21(11-15)18(22)9-16-12(2)19-20-13(16)3/h5-8,15H,4,9-11H2,1-3H3,(H,19,20)
• InChIKey: UTKVVCLOZTXFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethanone
• 别名: 4-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3737226
• LogD (pH = 7.4): 2.376762
• Log P: 2.376801
• 摩尔折射率: 90.3054 cm^3
• 极化性: 34.22282 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: 2.74
• LOG S: -3.83
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5