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

• ChemBase编号: 421271
• 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)COc1cc(F)ccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(COc1cccc(c1)F)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c22-16-5-4-8-20(11-16)28-15-21(27)23-13-17-12-19-14-25(9-10-26(19)24-17)18-6-2-1-3-7-18/h4-5,8,11-12,18H,1-3,6-7,9-10,13-15H2,(H,23,27)
• InChIKey: VLSXZDLVKLPGTE-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-fluorophenoxy)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(3-fluorophenoxy)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(3-fluorophenoxy)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.56

JChem

• 摩尔折射率: 116.0003 cm^3
• 极化性: 40.374626 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
• Acid pKa: 12.525757
• 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