N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,3-difluorobenzamide

• ChemBase编号: 838542
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(F)ccc1)F)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1F)F)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H24F2N4O/c21-18-8-4-7-17(19(18)22)20(27)23-12-14-11-16-13-25(9-10-26(16)24-14)15-5-2-1-3-6-15/h4,7-8,11,15H,1-3,5-6,9-10,12-13H2,(H,23,27)
• InChIKey: HCGOMVOFSRPGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,3-difluorobenzamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,3-difluorobenzamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2,3-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.516518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8621817
• LogD (pH = 7.4): 2.5711505
• Log P: 3.0559146
• 摩尔折射率: 110.9251 cm^3
• 极化性: 37.338985 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4