1-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 368497
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: N1(C(=O)c2ccc(n3nc(cc3C)C)cc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H20FN3O/c1-14-13-15(2)25(23-14)19-9-5-17(6-10-19)21(26)24-12-11-20(24)16-3-7-18(22)8-4-16/h3-10,13,20H,11-12H2,1-2H3
• InChIKey: GUDQGMKJGZWBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-3,5-dimethylpyrazole
• 别名: 1-(4-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5020506
• LogD (pH = 7.4): 3.5033486
• Log P: 3.5033653
• 摩尔折射率: 100.4283 cm^3
• 极化性: 37.795868 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3