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

• ChemBase编号: 405450
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H25N3O3/c1-5-16-8-6-7-9-18(16)26-17-10-22(11-17)19(25)12-23-14(3)20(15(4)24)13(2)21-23/h6-9,17H,5,10-12H2,1-4H3
• InChIKey: GNLQSDISIZOSTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.897837
• LogD (pH = 7.4): 1.8983529
• Log P: 1.8983595
• 摩尔折射率: 110.7012 cm^3
• 极化性: 37.976402 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.25
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6