2-[(3-methyl-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: 681302
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: n12c(cc(n1)CNC(=O)CSc1nc(n[nH]1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C16H25N7OS/c1-11(2)8-22-4-5-23-14(9-22)6-13(21-23)7-17-15(24)10-25-16-18-12(3)19-20-16/h6,11H,4-5,7-10H2,1-3H3,(H,17,24)(H,18,19,20)
• InChIKey: VGUBAHJKPYPMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-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-methyl-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: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.500396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3145913
• LogD (pH = 7.4): 0.41760188
• Log P: 0.7104957
• 摩尔折射率: 111.9164 cm^3
• 极化性: 37.856266 Å^3
• 极化表面积: 91.73 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: 0.25
• LOG S: -3.37
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7