2-butyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 349578
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnn2c1nc(C)cc2C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c1-3-4-6-12-7-5-8-23(12)16(25)13-10-21-24-14(17(18,19)20)9-11(2)22-15(13)24/h5,7,9-10,12H,3-4,6,8H2,1-2H3
• InChIKey: FIPYUGPIXQUOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-butyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,5-dihydropyrrole
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-methyl-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): 3.0641072
• LogD (pH = 7.4): 3.0641103
• Log P: 3.0641103
• 摩尔折射率: 99.5825 cm^3
• 极化性: 31.909348 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5