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

• ChemBase编号: 403092
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C19H26N4O3/c1-4-26-19-9-15(5-6-18(19)25-3)12-22-7-8-23-17(13-22)10-16(21-23)11-20-14(2)24/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,20,24)
• InChIKey: BAUVGZZHYXFKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55294204
• LogD (pH = 7.4): 0.7579642
• Log P: 0.8830043
• 摩尔折射率: 111.0952 cm^3
• 极化性: 38.424595 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: 0.0
• LOG S: -3.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7