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

• ChemBase编号: 447543
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nn2c(c1)CN(CC2)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-14(24)20-7-8-22-16(13-20)11-17(19-22)18(25)21(9-10-23)12-15-5-3-2-4-6-15/h2-6,11,23H,7-10,12-13H2,1H3
• InChIKey: KWUORTMQNWKGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036086112
• LogD (pH = 7.4): 0.036087003
• Log P: 0.036087014
• 摩尔折射率: 105.0885 cm^3
• 极化性: 35.429615 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5