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

• ChemBase编号: 584982
• 分子式: C15H23N7OS2
• 平均质量: 381.51942
• 单一同位素质量: 381.14055039
• SMILES: n12c(cc(n1)CNC(=O)CSc1sc(nn1)N)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C15H23N7OS2/c1-10(2)7-21-3-4-22-12(8-21)5-11(20-22)6-17-13(23)9-24-15-19-18-14(16)25-15/h5,10H,3-4,6-9H2,1-2H3,(H2,16,18)(H,17,23)
• InChIKey: VLWIQGUSWDJKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-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-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-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: 13.179933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8402795
• LogD (pH = 7.4): -0.071983844
• Log P: 0.66744715
• 摩尔折射率: 113.9354 cm^3
• 极化性: 38.265217 Å^3
• 极化表面积: 101.96 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: 2
• Log P: 0.57
• LOG S: -2.47
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7