methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 519682
• 分子式: C13H15N5O3S
• 平均质量: 321.3549
• 单一同位素质量: 321.08956037
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C13H15N5O3S/c1-14-13-15-10(7-22-13)11(19)17-3-4-18-8(6-17)5-9(16-18)12(20)21-2/h5,7H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: NZFLDRCYWOHUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.207043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5630382
• LogD (pH = 7.4): 0.56304604
• Log P: 0.5630461
• 摩尔折射率: 92.5111 cm^3
• 极化性: 29.741793 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4