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

• ChemBase编号: 407831
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)N1CCCCCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)N1CCCCCC1
• InChI: InChI=1S/C21H26N6O3/c28-19(23-14-16-7-3-4-8-22-16)18-13-17-15-26(11-12-27(17)24-18)21(30)20(29)25-9-5-1-2-6-10-25/h3-4,7-8,13H,1-2,5-6,9-12,14-15H2,(H,23,28)
• InChIKey: GARHRDNYIQAFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24328126
• LogD (pH = 7.4): 0.2610195
• Log P: 0.26125088
• 摩尔折射率: 121.3739 cm^3
• 极化性: 41.78727 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.0
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 4