8-fluoro-6-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 626111
• 分子式: C17H15FN6O2
• 平均质量: 354.3384032
• 单一同位素质量: 354.12405197
• SMILES: c1(c2n(c3cc4c(OCC(=O)N4)c(c3)F)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H15FN6O2/c18-12-5-10(6-13-16(12)26-9-15(25)21-13)23-3-2-20-17(23)14-7-11-8-19-1-4-24(11)22-14/h2-3,5-7,19H,1,4,8-9H2,(H,21,25)
• InChIKey: MDILCPALSRCPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-6-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 8-fluoro-6-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 8-fluoro-6-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.28803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5265441
• LogD (pH = 7.4): 0.23881781
• Log P: 0.805786
• 摩尔折射率: 123.7794 cm^3
• 极化性: 35.26561 Å^3
• 极化表面积: 86.0 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.15
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 2