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

• ChemBase编号: 768447
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n12c(cc(n1)CNC(=O)Cc1cc(sc1)C(=O)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)10-22-4-5-23-17(11-22)8-16(21-23)9-20-19(25)7-15-6-18(14(3)24)26-12-15/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,20,25)
• InChIKey: CBAIUNUJVJIKLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8414876
• LogD (pH = 7.4): 0.92680717
• Log P: 1.6662376
• 摩尔折射率: 114.5664 cm^3
• 极化性: 39.48511 Å^3
• 极化表面积: 67.23 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: 0.33
• LOG S: -3.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7