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

• ChemBase编号: 694838
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(OC(CC)C)ccc1)CC2
• Canonical SMILES: CCC(Oc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-15(2)26-20-7-5-6-17(10-20)13-23-8-9-24-19(14-23)11-18(22-24)12-21-16(3)25/h5-7,10-11,15H,4,8-9,12-14H2,1-3H3,(H,21,25)
• InChIKey: UBHXLAWOPILFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(butan-2-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[3-(sec-butoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-{[5-(3-sec-butoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.183056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4592061
• LogD (pH = 7.4): 1.8308917
• Log P: 1.9797729
• 摩尔折射率: 113.5748 cm^3
• 极化性: 39.57873 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7