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

• ChemBase编号: 499122
• 分子式: C15H24N8OS
• 平均质量: 364.46906
• 单一同位素质量: 364.17937843
• SMILES: n1c(n[nH]c1SCC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)N
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CSc1[nH]nc(n1)N)C
• InChI: InChI=1S/C15H24N8OS/c1-10(2)7-22-3-4-23-12(8-22)5-11(21-23)6-17-13(24)9-25-15-18-14(16)19-20-15/h5,10H,3-4,6-9H2,1-2H3,(H,17,24)(H3,16,18,19,20)
• InChIKey: ICBZEIUILGPJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-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: 11.444685
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.003153
• LogD (pH = 7.4): -0.23486575
• Log P: 0.5046014
• 摩尔折射率: 111.9384 cm^3
• 极化性: 37.247635 Å^3
• 极化表面积: 117.75 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: 3
• Log P: -0.26
• LOG S: -2.94
• 极化表面积: 117.75 Å^2
• 可自由旋转的化学键: 7