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

• ChemBase编号: 763986
• 分子式: C19H16FN3O
• 平均质量: 321.3482432
• 单一同位素质量: 321.12774037
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H16FN3O/c20-16-7-5-14(6-8-16)18-9-12-22(18)19(24)15-3-1-4-17(13-15)23-11-2-10-21-23/h1-8,10-11,13,18H,9,12H2
• InChIKey: DXPIPQBHLIUHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1723764
• LogD (pH = 7.4): 3.172433
• Log P: 3.1724336
• 摩尔折射率: 90.6871 cm^3
• 极化性: 34.27291 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: 1.92
• LOG S: -3.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3