5-fluoro-2-[5-(oxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 387537
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(C(=O)C1OCCCC1)CC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CC2)C(=O)C1CCCCO1
• InChI: InChI=1S/C19H20FN5O2/c20-12-4-5-14-15(9-12)22-18(21-14)16-10-13-11-24(6-7-25(13)23-16)19(26)17-3-1-2-8-27-17/h4-5,9-10,17H,1-3,6-8,11H2,(H,21,22)
• InChIKey: JFABSMCQSCVHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[5-(oxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[5-(oxane-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-5-(tetrahydro-2H-pyran-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.290492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0318449
• LogD (pH = 7.4): 2.044988
• Log P: 2.0456548
• 摩尔折射率: 117.881 cm^3
• 极化性: 38.410122 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.92
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2