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

• ChemBase编号: 588274
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c12c(CN(C2)c2cc(c3nc(no3)C)ccn2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C20H17FN6O/c1-13-24-20(28-25-13)15-6-7-22-19(8-15)26-11-16-9-23-27(18(16)12-26)10-14-2-4-17(21)5-3-14/h2-9H,10-12H2,1H3
• InChIKey: MWBFMKVCFVRHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 1-(4-fluorobenzyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5220218
• LogD (pH = 7.4): 3.5265284
• Log P: 3.526586
• 摩尔折射率: 125.7624 cm^3
• 极化性: 38.110455 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.66
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4