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

• ChemBase编号: 343769
• 分子式: C13H12ClN3O3S
• 平均质量: 325.77068
• 单一同位素质量: 325.02878994
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(cc1)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C13H12ClN3O3S/c1-20-13(19)9-6-8-7-16(4-5-17(8)15-9)12(18)10-2-3-11(14)21-10/h2-3,6H,4-5,7H2,1H3
• InChIKey: AUQHNUPNYLVWBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0442967
• LogD (pH = 7.4): 2.044297
• Log P: 2.044297
• 摩尔折射率: 88.8622 cm^3
• 极化性: 29.58523 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3