5-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 763622
• 分子式: C12H17N7OS
• 平均质量: 307.37468
• 单一同位素质量: 307.1215292
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H17N7OS/c1-18-3-4-19-9(8-18)6-10(16-19)12(20)13-2-5-21-11-7-14-17-15-11/h6-7H,2-5,8H2,1H3,(H,13,20)(H,14,15,17)
• InChIKey: GJHYZQXPFCRFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.571609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75794065
• LogD (pH = 7.4): -0.49670994
• Log P: -0.3955248
• 摩尔折射率: 93.3645 cm^3
• 极化性: 30.398565 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.48
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5