5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase编号: 378648
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(c2nc(C3(c4ccc(cc4)F)COCC3)no2)n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H17FN4O2/c19-12-6-4-11(5-7-12)18(8-9-24-10-18)17-20-16(25-23-17)15-13-2-1-3-14(13)21-22-15/h4-7H,1-3,8-10H2,(H,21,22)
• InChIKey: BXTYVPBMZPNKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• 别名: 3-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 11.671398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6543212
• LogD (pH = 7.4): 3.654301
• Log P: 3.6543236
• 摩尔折射率: 111.9307 cm^3
• 极化性: 33.735813 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: 2.67
• LOG S: -3.96
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3