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

• ChemBase编号: 377448
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(C2CN(C2)C(=O)CCc2nc(no2)c2ccccc2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-14(2)24(21-13)16-11-23(12-16)18(25)9-8-17-20-19(22-26-17)15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-12H2,1-2H3
• InChIKey: PSWISVOKZUPBAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2106736
• LogD (pH = 7.4): 2.2133343
• Log P: 2.2133684
• 摩尔折射率: 119.4696 cm^3
• 极化性: 37.17786 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5