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

• ChemBase编号: 521403
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: n1c(N2Cc3c(C2)cnn3Cc2ccc(F)cc2)noc1c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H16FN5O/c21-17-8-6-14(7-9-17)11-26-18-13-25(12-16(18)10-22-26)20-23-19(27-24-20)15-4-2-1-3-5-15/h1-10H,11-13H2
• InChIKey: LGRMMABRNCGPND-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-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-phenyl-1,2,4-oxadiazole
• 别名: 1-(4-fluorobenzyl)-5-(5-phenyl-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): 4.153559
• LogD (pH = 7.4): 4.153608
• Log P: 4.1536083
• 摩尔折射率: 122.9274 cm^3
• 极化性: 37.216553 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: 2.56
• LOG S: -4.02
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4