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

• ChemBase编号: 662422
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-14(24)19-11-16-10-17-13-21(6-7-22(17)20-16)12-15-2-4-18(5-3-15)25-9-8-23/h2-5,10,23H,6-9,11-13H2,1H3,(H,19,24)
• InChIKey: BNIZYSXHLUTVOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8559885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5839043
• LogD (pH = 7.4): -0.17320794
• Log P: -0.00623441
• 摩尔折射率: 106.1757 cm^3
• 极化性: 36.53005 Å^3
• 极化表面积: 79.62 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: 2
• Log P: -1.33
• LOG S: -1.89
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7