5-fluoro-2-(5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 559207
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(Cc1cc(no1)C(C)C)CC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CC2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H21FN6O/c1-12(2)17-9-15(28-25-17)11-26-5-6-27-14(10-26)8-19(24-27)20-22-16-4-3-13(21)7-18(16)23-20/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,22,23)
• InChIKey: LUIGXLSRNLANBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{5-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-5-[(3-isopropylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.290591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9332845
• LogD (pH = 7.4): 3.3065677
• Log P: 3.3144715
• 摩尔折射率: 124.9941 cm^3
• 极化性: 40.481102 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 3.32
• LOG S: -3.8
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4