2-[(3-ethoxypropanamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 548441
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c12n(nc(c1)CNC(=O)CCOCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCOCCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O3/c1-4-23-8-5-14(21)16-10-12-9-13-11-19(15(22)18(2)3)6-7-20(13)17-12/h9H,4-8,10-11H2,1-3H3,(H,16,21)
• InChIKey: VJUXLKSWVMTSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethoxypropanamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(3-ethoxypropanamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(3-ethoxypropanoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.182561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1225618
• LogD (pH = 7.4): -1.1225346
• Log P: -1.1225342
• 摩尔折射率: 97.4503 cm^3
• 极化性: 32.815052 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.83
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6