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

• ChemBase编号: 530557
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(c2c(F)cccc2)cc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C22H23FN4O/c1-16(28)24-13-19-12-20-15-26(10-11-27(20)25-19)14-17-6-8-18(9-7-17)21-4-2-3-5-22(21)23/h2-9,12H,10-11,13-15H2,1H3,(H,24,28)
• InChIKey: IQKMPHVSZBWNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-(2-fluorophenyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[4-(2-fluorophenyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[(2'-fluorobiphenyl-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.23242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9966144
• LogD (pH = 7.4): 2.4446487
• Log P: 2.6314662
• 摩尔折射率: 118.7728 cm^3
• 极化性: 42.13622 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: 1.99
• LOG S: -3.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5