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

• ChemBase编号: 414280
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1(nc(c(c1C)CC(=O)N1C(CC1)c1ccc(cc1)F)C)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H22FN3O/c1-15-20(16(2)26(24-15)19-6-4-3-5-7-19)14-22(27)25-13-12-21(25)17-8-10-18(23)11-9-17/h3-11,21H,12-14H2,1-2H3
• InChIKey: ACMRBPYUQALXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4826288
• LogD (pH = 7.4): 3.483519
• Log P: 3.4835305
• 摩尔折射率: 104.4797 cm^3
• 极化性: 39.852985 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4