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

• ChemBase编号: 660467
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(nc1)cccc3)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1cnc2c(n1)cccc2)Nc1ccccc1
• InChI: InChI=1S/C22H20N6O/c29-22(25-16-6-2-1-3-7-16)21-12-18-15-27(10-11-28(18)26-21)14-17-13-23-19-8-4-5-9-20(19)24-17/h1-9,12-13H,10-11,14-15H2,(H,25,29)
• InChIKey: ZBADEJQQATYCCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.550897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6607063
• LogD (pH = 7.4): 2.6999643
• Log P: 2.7004914
• 摩尔折射率: 122.0569 cm^3
• 极化性: 43.166355 Å^3
• 极化表面积: 75.94 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: 2.23
• LOG S: -3.91
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4