1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 825156
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-14-5-4-6-16(9-14)23-17-12-21(13-17)18(22)8-7-15-10-19-20(2)11-15/h4-6,9-11,17H,3,7-8,12-13H2,1-2H3
• InChIKey: PKNCKEWSOYIIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-{3-[3-(3-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6140108
• LogD (pH = 7.4): 2.6141129
• Log P: 2.614114
• 摩尔折射率: 100.3812 cm^3
• 极化性: 34.300907 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6