3-(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}furan-2-yl)-1H-pyrazole

• ChemBase编号: 818446
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H16FN3O/c18-13-3-1-12(2-4-13)16-8-10-21(16)11-14-5-6-17(22-14)15-7-9-19-20-15/h1-7,9,16H,8,10-11H2,(H,19,20)
• InChIKey: IJYOEXHAWGZOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1844416
• LogD (pH = 7.4): 2.762719
• Log P: 3.0475268
• 摩尔折射率: 82.7163 cm^3
• 极化性: 32.362923 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.32
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4