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

• ChemBase编号: 753695
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c12n(nc(c1)CNC(=O)COc1ccc(F)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(COc1ccc(cc1)F)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c22-16-6-8-20(9-7-16)28-15-21(27)23-13-17-12-19-14-25(10-11-26(19)24-17)18-4-2-1-3-5-18/h6-9,12,18H,1-5,10-11,13-15H2,(H,23,27)
• InChIKey: LWOCWVALTYBOLJ-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-(4-fluorophenoxy)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(4-fluorophenoxy)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(4-fluorophenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.522469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38220647
• LogD (pH = 7.4): 2.0911746
• Log P: 2.5759418
• 摩尔折射率: 116.0003 cm^3
• 极化性: 40.374454 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6