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

• ChemBase编号: 782270
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nn2c(c1)CN(Cc1nc[nH]c1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1c[nH]cn1)NCc1ccccn1
• InChI: InChI=1S/C17H19N7O/c25-17(20-9-13-3-1-2-4-19-13)16-7-15-11-23(5-6-24(15)22-16)10-14-8-18-12-21-14/h1-4,7-8,12H,5-6,9-11H2,(H,18,21)(H,20,25)
• InChIKey: JJDQWVFBYFWGBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8485623
• LogD (pH = 7.4): -0.2013576
• Log P: -0.17310692
• 摩尔折射率: 103.9944 cm^3
• 极化性: 35.02066 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -0.4
• LOG S: -1.33
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5