methyl 5-(quinoxaline-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 400976
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc3c(nc1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H17N5O3/c1-26-18(25)15-9-12-11-22(7-4-8-23(12)21-15)17(24)16-10-19-13-5-2-3-6-14(13)20-16/h2-3,5-6,9-10H,4,7-8,11H2,1H3
• InChIKey: HTEXHCDACRDCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(quinoxaline-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(quinoxaline-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(quinoxalin-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1330149
• LogD (pH = 7.4): 1.1330174
• Log P: 1.1330175
• 摩尔折射率: 103.8934 cm^3
• 极化性: 36.38405 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3