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

• ChemBase编号: 763408
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nn2c(c1)CN(c1ncc(cn1)CC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCc1cnc(nc1)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H21N7O/c1-2-14-10-22-19(23-11-14)25-7-8-26-16(13-25)9-17(24-26)18(27)21-12-15-5-3-4-6-20-15/h3-6,9-11H,2,7-8,12-13H2,1H3,(H,21,27)
• InChIKey: JAINVMPBDFEUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-ethylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(5-ethylpyrimidin-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: 13.901225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7247199
• LogD (pH = 7.4): 1.7435585
• Log P: 1.743804
• 摩尔折射率: 113.7002 cm^3
• 极化性: 37.79723 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.3
• LOG S: -1.66
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5