1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propyl-2,5-dihydro-1H-pyrrole

• ChemBase编号: 600338
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1C(C=CC1)CCC)C
• Canonical SMILES: CCCC1C=CCN1C(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N4O/c1-3-5-11-6-4-7-22(11)15(24)12-9-14-20-10(2)8-13(16(17,18)19)23(14)21-12/h4,6,8-9,11H,3,5,7H2,1-2H3
• InChIKey: PLCUEHFRLONQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propyl-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propyl-2,5-dihydropyrrole
• 别名: 5-methyl-2-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0053914
• LogD (pH = 7.4): 3.0053918
• Log P: 3.005392
• 摩尔折射率: 94.6095 cm^3
• 极化性: 30.096598 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.84
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4