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

• ChemBase编号: 828476
• 分子式: C19H15F2N3O
• 平均质量: 339.3387064
• 单一同位素质量: 339.11831856
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H15F2N3O/c20-14-6-4-12(5-7-14)17-8-9-24(17)19(25)16-11-22-23-18(16)13-2-1-3-15(21)10-13/h1-7,10-11,17H,8-9H2,(H,22,23)
• InChIKey: YOMRDIMNMZOPAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5665498
• LogD (pH = 7.4): 3.5662398
• Log P: 3.5665767
• 摩尔折射率: 90.9934 cm^3
• 极化性: 34.630486 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.17
• LOG S: -3.53
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3