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

• ChemBase编号: 666288
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c12n(nc(c1)CNC(=O)COCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCOCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O3/c1-4-22-10-13(20)15-8-11-7-12-9-18(14(21)17(2)3)5-6-19(12)16-11/h7H,4-6,8-10H2,1-3H3,(H,15,20)
• InChIKey: BIZUAQQNEINTIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.18953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3595746
• LogD (pH = 7.4): -1.3595479
• Log P: -1.3595469
• 摩尔折射率: 92.7509 cm^3
• 极化性: 30.98593 Å^3
• 极化表面积: 79.7 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: -1.36
• LOG S: -1.6
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5