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

• ChemBase编号: 375913
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4OS/c1-13(23)19-10-15-9-16-11-21(6-7-22(16)20-15)12-17-8-14-4-2-3-5-18(14)24-17/h2-5,8-9H,6-7,10-12H2,1H3,(H,19,23)
• InChIKey: QJYLTNRRMYYTCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59939384
• LogD (pH = 7.4): 1.7662468
• Log P: 1.8500031
• 摩尔折射率: 106.5444 cm^3
• 极化性: 37.702724 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4