N-[(5-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 555631
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(OC(C)C)cc1)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)27-19-6-5-16(9-20(19)26-4)12-23-7-8-24-18(13-23)10-17(22-24)11-21-15(3)25/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,21,25)
• InChIKey: JGRTXCAFKOAWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-({5-[(4-isopropoxy-3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-{[5-(4-isopropoxy-3-methoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.110382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13610613
• LogD (pH = 7.4): 1.1746075
• Log P: 1.2995793
• 摩尔折射率: 115.514 cm^3
• 极化性: 40.263046 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7