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

• ChemBase编号: 455874
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-16(26)22-13-18-12-19-15-24(10-11-25(19)23-18)14-17-6-8-21(9-7-17)27-20-4-2-3-5-20/h6-9,12,20H,2-5,10-11,13-15H2,1H3,(H,22,26)
• InChIKey: KGBKGANAQUGEPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4610234
• LogD (pH = 7.4): 1.871637
• Log P: 2.0385695
• 摩尔折射率: 116.2966 cm^3
• 极化性: 40.69198 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: 1.14
• LOG S: -2.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6