5-benzyl-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 710130
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H20N4O3S/c23-18(19-15-6-9-26(24,25)13-15)17-10-16-12-21(7-8-22(16)20-17)11-14-4-2-1-3-5-14/h1-6,9-10,15H,7-8,11-13H2,(H,19,23)
• InChIKey: YYOLFHUGCUDKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-benzyl-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.136588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32800385
• LogD (pH = 7.4): 0.37128624
• Log P: 0.371867
• 摩尔折射率: 110.0894 cm^3
• 极化性: 38.2514 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.15
• LOG S: -3.36
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4