5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 636129
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c1(nn2c(c1)CN(c1nc3c(cc1C)cccc3)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1nc2ccccc2cc1C)NCc1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-16-12-17-6-2-3-8-20(17)26-22(16)28-10-11-29-19(15-28)13-21(27-29)23(30)25-14-18-7-4-5-9-24-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,30)
• InChIKey: VPKGXLUGMAMHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6167786
• LogD (pH = 7.4): 3.2756617
• Log P: 3.2960718
• 摩尔折射率: 126.7237 cm^3
• 极化性: 44.333027 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4