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

• ChemBase编号: 816839
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1c(N2Cc3c(C2)cnn3Cc2ccc(F)cc2)noc1C1CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1noc(n1)C1CC1
• InChI: InChI=1S/C17H16FN5O/c18-14-5-1-11(2-6-14)8-23-15-10-22(9-13(15)7-19-23)17-20-16(24-21-17)12-3-4-12/h1-2,5-7,12H,3-4,8-10H2
• InChIKey: KQHFFELEHHUJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-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-cyclopropyl-3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1,2,4-oxadiazole
• 别名: 5-(5-cyclopropyl-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): 3.0316498
• LogD (pH = 7.4): 3.0316985
• Log P: 3.0316992
• 摩尔折射率: 99.6657 cm^3
• 极化性: 31.722929 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: 0.35
• LOG S: -3.18
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4