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

• ChemBase编号: 736650
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: n1c(N2Cc3c(C2)cnn3Cc2ccc(F)cc2)noc1C(C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H18FN5O/c1-11(2)16-20-17(21-24-16)22-9-13-7-19-23(15(13)10-22)8-12-3-5-14(18)6-4-12/h3-7,11H,8-10H2,1-2H3
• InChIKey: FALVCYVHYARLBO-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-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-isopropyl-1,2,4-oxadiazole
• 别名: 1-(4-fluorobenzyl)-5-(5-isopropyl-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): 3.4953756
• LogD (pH = 7.4): 3.4954243
• Log P: 3.495425
• 摩尔折射率: 101.4679 cm^3
• 极化性: 32.43582 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: 1.25
• LOG S: -2.65
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4