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

• ChemBase编号: 412146
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(c2n(C3c4nccnc4CCC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCCc2c1nccn2
• InChI: InChI=1S/C18H21N7/c1-3-14-17(21-7-6-20-14)16(4-1)24-10-8-22-18(24)15-11-13-12-19-5-2-9-25(13)23-15/h6-8,10-11,16,19H,1-5,9,12H2
• InChIKey: VFSUAUWQODZBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4042852
• LogD (pH = 7.4): -0.7798183
• Log P: 0.6692155
• 摩尔折射率: 115.1741 cm^3
• 极化性: 36.588917 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: -0.92
• LOG S: -1.16
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 2