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

• ChemBase编号: 762108
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(ccs1)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1sccc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-3-6-21-15(11)10-18-4-5-19-14(9-18)7-13(17-19)8-16-12(2)20/h3,6-7H,4-5,8-10H2,1-2H3,(H,16,20)
• InChIKey: GKVATZWDRGEQOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06599874
• LogD (pH = 7.4): 1.167257
• Log P: 1.2678416
• 摩尔折射率: 95.3513 cm^3
• 极化性: 31.963226 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: -0.13
• LOG S: -2.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4