2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 427608
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: c1(C(=O)N2CC(C2)c2ncccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H15FN4O/c19-14-5-3-4-12(8-14)17-15(9-21-22-17)18(24)23-10-13(11-23)16-6-1-2-7-20-16/h1-9,13H,10-11H2,(H,21,22)
• InChIKey: ZOJQGVJYNTXLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine
• 别名: 2-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}azetidin-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 10.549438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3242774
• LogD (pH = 7.4): 2.3565392
• Log P: 2.3572774
• 摩尔折射率: 88.3186 cm^3
• 极化性: 34.066177 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3