2-[(3-ethyl-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: 633838
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: n12c(cc(n1)CNC(=O)CSc1nc(n[nH]1)CC)CN(CC2)CC(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C17H27N7OS/c1-4-15-19-17(21-20-15)26-11-16(25)18-8-13-7-14-10-23(9-12(2)3)5-6-24(14)22-13/h7,12H,4-6,8-11H2,1-3H3,(H,18,25)(H,19,20,21)
• InChIKey: MZALJKRHSJDAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-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-ethyl-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-ethyl-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: 8.461322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6654437
• LogD (pH = 7.4): 1.0597957
• Log P: 1.3391203
• 摩尔折射率: 116.5433 cm^3
• 极化性: 39.69154 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8