methyl 5-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 544442
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1nc(n[nH]1)CC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C14H18N6O3S/c1-3-11-15-14(17-16-11)24-8-12(21)19-4-5-20-9(7-19)6-10(18-20)13(22)23-2/h6H,3-5,7-8H2,1-2H3,(H,15,16,17)
• InChIKey: VKISOPFIOVIBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8156804
• LogD (pH = 7.4): 0.7603451
• Log P: 0.8164474
• 摩尔折射率: 101.3286 cm^3
• 极化性: 33.586246 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.49
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 6