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

• ChemBase编号: 737979
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3ncccc3ccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C19H18N4O3/c1-26-19(25)16-11-14-12-22(9-4-10-23(14)21-16)18(24)15-7-2-5-13-6-3-8-20-17(13)15/h2-3,5-8,11H,4,9-10,12H2,1H3
• InChIKey: GFCVLFCFLJYQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(quinoline-8-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(quinoline-8-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(quinolin-8-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5777357
• LogD (pH = 7.4): 1.5789735
• Log P: 1.5789893
• 摩尔折射率: 106.7943 cm^3
• 极化性: 37.251186 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.17
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3