propan-2-yl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 38019
• 分子式: C18H17F2N3O2
• 平均质量: 345.3432864
• 单一同位素质量: 345.12888324
• SMILES: c12n(c(cc(n2)c2ccc(cc2)C)C(F)F)ncc1C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cnn2c1nc(cc2C(F)F)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H17F2N3O2/c1-10(2)25-18(24)13-9-21-23-15(16(19)20)8-14(22-17(13)23)12-6-4-11(3)5-7-12/h4-10,16H,1-3H3
• InChIKey: ZASBWCMOZYLOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: isopropyl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: Isopropyl 7-(difluoromethyl)-5-(4-methylphenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylate

登记号

• MDL号: MFCD02373588
• PubChem SID: 161001326
• PubChem CID: 975092

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.285417
• LogD (pH = 7.4): 4.2854185
• Log P: 4.285419
• 摩尔折射率: 99.7332 cm^3
• 极化性: 34.467197 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 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