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

• ChemBase编号: 791141
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(C1)Oc1c(C)cccc1)C)C(=O)C
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-7-5-6-8-18(13)26-17-11-22(12-17)19(25)9-10-23-15(3)20(16(4)24)14(2)21-23/h5-8,17H,9-12H2,1-4H3
• InChIKey: XWRQLXJFSYALHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6901745
• LogD (pH = 7.4): 1.6907957
• Log P: 1.6908035
• 摩尔折射率: 110.7996 cm^3
• 极化性: 37.977615 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: 2.52
• LOG S: -3.94
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6