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

• ChemBase编号: 732926
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H22FN3O/c1-15-13-16(2)26(24-15)14-17-3-5-19(6-4-17)22(27)25-12-11-21(25)18-7-9-20(23)10-8-18/h3-10,13,21H,11-12,14H2,1-2H3
• InChIKey: RJGJDWBSLHLPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-({4-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}methyl)-3,5-dimethylpyrazole
• 别名: 1-(4-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}benzyl)-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): 3.5671117
• LogD (pH = 7.4): 3.569845
• Log P: 3.5698798
• 摩尔折射率: 115.5826 cm^3
• 极化性: 38.88293 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: 2.51
• LOG S: -3.99
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4