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

• ChemBase编号: 846827
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCc3ncccc3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)c1c[nH]c2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H20N6O2/c29-21(25-12-15-5-3-4-8-23-15)20-11-16-14-27(9-10-28(16)26-20)22(30)18-13-24-19-7-2-1-6-17(18)19/h1-8,11,13,24H,9-10,12,14H2,(H,25,29)
• InChIKey: AYAAEGSFIUWRGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.246046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3012792
• LogD (pH = 7.4): 1.319017
• Log P: 1.3192489
• 摩尔折射率: 122.9774 cm^3
• 极化性: 42.941166 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: 1.28
• LOG S: -1.92
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4