methyl 5-(quinoline-8-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 789232
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)c1c2ncccc2ccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C17H16N4O4S/c1-25-17(22)14-10-13-11-20(8-9-21(13)19-14)26(23,24)15-6-2-4-12-5-3-7-18-16(12)15/h2-7,10H,8-9,11H2,1H3
• InChIKey: APYAVEHWHBZHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(quinoline-8-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(quinoline-8-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(quinolin-8-ylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.274416
• LogD (pH = 7.4): 1.27442
• Log P: 1.27442
• 摩尔折射率: 105.0084 cm^3
• 极化性: 37.88002 Å^3
• 极化表面积: 94.39 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 3