5-(3-fluorophenoxymethyl)-3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 545912
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C20H17F2N3O2/c21-14-6-4-13(5-7-14)19-8-9-25(19)20(26)18-11-16(23-24-18)12-27-17-3-1-2-15(22)10-17/h1-7,10-11,19H,8-9,12H2,(H,23,24)
• InChIKey: QIXPPFPKGLIBTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.073859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.406142
• LogD (pH = 7.4): 3.4052575
• Log P: 3.4061544
• 摩尔折射率: 96.8105 cm^3
• 极化性: 35.867653 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5