5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-5,6,7,8-tetrahydroquinoxaline

• ChemBase编号: 550988
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(c2n(C3c4nccnc4CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1cnc2c(n1)C(CCC2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H19N7/c1-2-13-16(20-5-4-19-13)15(3-1)23-8-7-21-17(23)14-10-12-11-18-6-9-24(12)22-14/h4-5,7-8,10,15,18H,1-3,6,9,11H2
• InChIKey: RUVXVIZVRBOGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-5,6,7,8-tetrahydroquinoxaline
• IUPAC传统名: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-5,6,7,8-tetrahydroquinoxaline
• 别名: 5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-5,6,7,8-tetrahydroquinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7589062
• LogD (pH = 7.4): 0.041266046
• Log P: 0.60925573
• 摩尔折射率: 110.3087 cm^3
• 极化性: 34.747986 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -0.73
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 2