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

• ChemBase编号: 762074
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c12c(CN(c3oc(nn3)C(C)(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C18H20FN5O/c1-18(2,3)16-21-22-17(25-16)23-10-13-8-20-24(15(13)11-23)9-12-4-6-14(19)7-5-12/h4-8H,9-11H2,1-3H3
• InChIKey: XBXHTDTZPSEMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1,3,4-oxadiazole
• IUPAC传统名: 2-tert-butyl-5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1,3,4-oxadiazole
• 别名: 5-(5-tert-butyl-1,3,4-oxadiazol-2-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): 3.3602686
• LogD (pH = 7.4): 3.3603165
• Log P: 3.3603172
• 摩尔折射率: 105.8057 cm^3
• 极化性: 34.271317 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: 1.6
• LOG S: -4.69
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4