N,N-dimethyl-2-{[3-(pyridin-2-yl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 765629
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)CCc1ncccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1ccccn1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O2/c1-22(2)18(26)23-9-10-24-16(13-23)11-15(21-24)12-20-17(25)7-6-14-5-3-4-8-19-14/h3-5,8,11H,6-7,9-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: YAVYCVKLUXIOLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6532687
• LogD (pH = 7.4): -0.60769683
• Log P: -0.6070813
• 摩尔折射率: 108.2911 cm^3
• 极化性: 37.093815 Å^3
• 极化表面积: 83.36 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: -1.12
• LOG S: -0.85
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5