5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 520770
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n(nc(c1)C(C)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H20FN3O/c1-11(2)14-10-16(20(3)19-14)17(22)21-9-8-15(21)12-4-6-13(18)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3
• InChIKey: ONFILQJKHGRKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-3-isopropyl-1-methylpyrazole
• 别名: 5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-3-isopropyl-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8092957
• LogD (pH = 7.4): 2.8093677
• Log P: 2.8093686
• 摩尔折射率: 94.8992 cm^3
• 极化性: 31.241226 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: 2.83
• LOG S: -3.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3