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

• ChemBase编号: 662966
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nn2c(c1)CN(c1ccncc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1ccncc1)C
• InChI: InChI=1S/C16H22N6O/c1-20(2)8-7-18-16(23)15-11-14-12-21(9-10-22(14)19-15)13-3-5-17-6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H,18,23)
• InChIKey: DLAHOSSDFCIUHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6272008
• LogD (pH = 7.4): -1.7183272
• Log P: 0.24323781
• 摩尔折射率: 101.3764 cm^3
• 极化性: 33.425632 Å^3
• 极化表面积: 66.29 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: 0.97
• LOG S: -2.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5