3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1H-indazole

• ChemBase编号: 694874
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: c1(c2nc(C3(c4ccc(cc4)F)COCC3)no2)n[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H15FN4O2/c20-13-7-5-12(6-8-13)19(9-10-25-11-19)18-21-17(26-24-18)16-14-3-1-2-4-15(14)22-23-16/h1-8H,9-11H2,(H,22,23)
• InChIKey: HACLVYDTAIXTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1H-indazole
• IUPAC传统名: 3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1H-indazole
• 别名: 3-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 9.757052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.070491
• LogD (pH = 7.4): 4.0686636
• Log P: 4.0705147
• 摩尔折射率: 115.3457 cm^3
• 极化性: 36.54529 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3