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

• ChemBase编号: 443692
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(nc(on1)CC)N1Cc2c(C1)cnn2Cc1ccc(F)cc1
• Canonical SMILES: CCc1onc(n1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H16FN5O/c1-2-15-19-16(20-23-15)21-9-12-7-18-22(14(12)10-21)8-11-3-5-13(17)6-4-11/h3-7H,2,8-10H2,1H3
• InChIKey: FHQJBQMXMJBOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1,2,4-oxadiazole
• 别名: 5-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9523892
• LogD (pH = 7.4): 2.952438
• Log P: 2.9524386
• 摩尔折射率: 96.8934 cm^3
• 极化性: 30.606956 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.26
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4