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

• ChemBase编号: 661140
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccncc1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N6O/c1-21(2)8-7-19-17(24)16-11-15-13-22(9-10-23(15)20-16)12-14-3-5-18-6-4-14/h3-6,11H,7-10,12-13H2,1-2H3,(H,19,24)
• InChIKey: GHXYSKHGFOIHFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.072046
• LogD (pH = 7.4): -1.0670413
• Log P: 0.07659072
• 摩尔折射率: 105.4905 cm^3
• 极化性: 35.646515 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -1.78
• LOG S: -0.09
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6