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

• ChemBase编号: 636017
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(nc(on1)C)N1Cc2c(C1)cnn2Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1noc(n1)C
• InChI: InChI=1S/C15H14FN5O/c1-10-18-15(19-22-10)20-8-12-6-17-21(14(12)9-20)7-11-2-4-13(16)5-3-11/h2-6H,7-9H2,1H3
• InChIKey: NNIKJQUGQFZWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-methyl-1,2,4-oxadiazole
• 别名: 1-(4-fluorobenzyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-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): 2.2518532
• LogD (pH = 7.4): 2.251902
• Log P: 2.2519028
• 摩尔折射率: 92.2665 cm^3
• 极化性: 28.779932 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.7
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3