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

• ChemBase编号: 488706
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(nc(on1)CCC)N1Cc2c(C1)cnn2Cc1ccc(F)cc1
• Canonical SMILES: CCCc1onc(n1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O/c1-2-3-16-20-17(21-24-16)22-10-13-8-19-23(15(13)11-22)9-12-4-6-14(18)7-5-12/h4-8H,2-3,9-11H2,1H3
• InChIKey: JBXNDXWLOQJPTC-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-propyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-propyl-1,2,4-oxadiazole
• 别名: 1-(4-fluorobenzyl)-5-(5-propyl-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): 3.3969579
• LogD (pH = 7.4): 3.3970068
• Log P: 3.3970075
• 摩尔折射率: 101.4944 cm^3
• 极化性: 32.436024 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.82
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5