methyl 9-(trifluoromethyl)-5H,6H,7H,8H-pyrazolo[3,2-b]quinazoline-2-carboxylate

• ChemBase编号: 38003
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: n12c(c3c(nc1cc(n2)C(=O)OC)CCCC3)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc2n(n1)c(c1c(n2)CCCC1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-21-12(20)9-6-10-17-8-5-3-2-4-7(8)11(13(14,15)16)19(10)18-9/h6H,2-5H2,1H3
• InChIKey: QPCGUDWWXWHTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(trifluoromethyl)-5H,6H,7H,8H-pyrazolo[3,2-b]quinazoline-2-carboxylate
• IUPAC传统名: methyl 9-(trifluoromethyl)-5H,6H,7H,8H-pyrazolo[3,2-b]quinazoline-2-carboxylate
• 别名: Methyl 9-(trifluoromethyl)-5,6,7,8-tetrahydro-pyrazolo[5,1-b]quinazoline-2-carboxylate

登记号

• MDL号: MFCD12028408
• PubChem SID: 161001310
• PubChem CID: 25220795

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.966319
• LogD (pH = 7.4): 2.9663196
• Log P: 2.9663198
• 摩尔折射率: 78.3365 cm^3
• 极化性: 24.64632 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false