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

• ChemBase编号: 862110
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(F)cccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1F)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H27FN4O/c22-20-9-5-4-6-16(20)12-21(27)23-14-17-13-19-15-25(10-11-26(19)24-17)18-7-2-1-3-8-18/h4-6,9,13,18H,1-3,7-8,10-12,14-15H2,(H,23,27)
• InChIKey: NDUIIMIPXRXOPA-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-(2-fluorophenyl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2-fluorophenyl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.157833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6996421
• LogD (pH = 7.4): 2.4086137
• Log P: 2.893378
• 摩尔折射率: 114.7601 cm^3
• 极化性: 39.67599 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5