N,N-dimethyl-2-({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 497465
• 分子式: C15H22N8O2S
• 平均质量: 378.45258
• 单一同位素质量: 378.15864298
• SMILES: c12n(nc(c1)CNC(=O)CSc1nc(n[nH]1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H22N8O2S/c1-10-17-14(19-18-10)26-9-13(24)16-7-11-6-12-8-22(15(25)21(2)3)4-5-23(12)20-11/h6H,4-5,7-9H2,1-3H3,(H,16,24)(H,17,18,19)
• InChIKey: BSVBCGXVUOVLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-[({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.30874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5065372
• LogD (pH = 7.4): -0.5548664
• Log P: -0.5058417
• 摩尔折射率: 110.9135 cm^3
• 极化性: 37.00043 Å^3
• 极化表面积: 112.04 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: -1.18
• LOG S: -2.26
• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 5