5-acetyl-N-ethyl-N-[2-(morpholin-4-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 437979
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(CCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1)CN(CC2)C(=O)C)CCN1CCOCC1
• InChI: InChI=1S/C17H27N5O3/c1-3-20(5-4-19-8-10-25-11-9-19)17(24)16-12-15-13-21(14(2)23)6-7-22(15)18-16/h12H,3-11,13H2,1-2H3
• InChIKey: MBNLHXRDCRYEIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4884686
• LogD (pH = 7.4): -0.8597503
• Log P: -0.8413321
• 摩尔折射率: 106.0258 cm^3
• 极化性: 35.94075 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.23
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5