5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 313766
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(nsn3)cc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H18N6O2S/c23-6-3-17-16(24)15-8-12-10-21(4-5-22(12)18-15)9-11-1-2-13-14(7-11)20-25-19-13/h1-2,7-8,23H,3-6,9-10H2,(H,17,24)
• InChIKey: YAYPNOLMMKFHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.61752206
• LogD (pH = 7.4): 0.727546
• Log P: 0.72914565
• 摩尔折射率: 106.403 cm^3
• 极化性: 36.45255 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5