methyl 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 748813
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(c3ncc[nH]3)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C16H15N5O3S/c1-24-16(23)11-8-10-9-20(6-7-21(10)19-11)15(22)13-3-2-12(25-13)14-17-4-5-18-14/h2-5,8H,6-7,9H2,1H3,(H,17,18)
• InChIKey: MNYWFFDAQWKIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.750671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8678701
• LogD (pH = 7.4): 1.1710165
• Log P: 1.1772625
• 摩尔折射率: 112.738 cm^3
• 极化性: 34.653027 Å^3
• 极化表面积: 93.11 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: 1.42
• LOG S: -3.02
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4