5-(5-chloro-2-hydroxybenzoyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 713443
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccc(c1)Cl)O)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C16H17ClN4O4/c17-10-1-2-14(23)12(7-10)16(25)20-4-5-21-11(9-20)8-13(19-21)15(24)18-3-6-22/h1-2,7-8,22-23H,3-6,9H2,(H,18,24)
• InChIKey: IRWDCFGXDQRKHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6413264
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.88948876
• LogD (pH = 7.4): 0.69752777
• Log P: 0.8925916
• 摩尔折射率: 103.0354 cm^3
• 极化性: 34.14141 Å^3
• 极化表面积: 107.69 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: 3
• Log P: 0.57
• LOG S: -1.76
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 4