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

• ChemBase编号: 623199
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(C(C(=O)N2CC(C2)Oc2c(C)cccc2)C)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C(C(=O)N1CC(C1)Oc1ccccc1C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-7-5-6-8-17(12)23-16-10-20(11-16)18(22)15(4)21-14(3)9-13(2)19-21/h5-9,15-16H,10-11H2,1-4H3
• InChIKey: TVKDHONPNIRYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4625525
• LogD (pH = 7.4): 2.4648778
• Log P: 2.4649076
• 摩尔折射率: 100.1913 cm^3
• 极化性: 34.225315 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.9
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4