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

• ChemBase编号: 327478
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]ccc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ccc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C18H18N6O2/c25-17(21-11-13-4-1-2-6-19-13)16-10-14-12-23(8-9-24(14)22-16)18(26)15-5-3-7-20-15/h1-7,10,20H,8-9,11-12H2,(H,21,25)
• InChIKey: CERWSGAWEPKVHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20240246
• LogD (pH = 7.4): 0.22014053
• Log P: 0.2203721
• 摩尔折射率: 106.5272 cm^3
• 极化性: 35.487545 Å^3
• 极化表面积: 95.91 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: 2
• Log P: -0.1
• LOG S: -1.68
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4