5-ethyl-4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methylpyrimidine

• ChemBase编号: 387963
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c12c(CN(c3nc(ncc3CC)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCc1cnc(nc1N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FN5/c1-3-15-8-21-13(2)23-19(15)24-11-16-9-22-25(18(16)12-24)10-14-4-6-17(20)7-5-14/h4-9H,3,10-12H2,1-2H3
• InChIKey: MQJKDPGATSREIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methylpyrimidine
• 别名: 5-(5-ethyl-2-methylpyrimidin-4-yl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2866876
• LogD (pH = 7.4): 3.861869
• Log P: 3.8781428
• 摩尔折射率: 108.5081 cm^3
• 极化性: 35.408783 Å^3
• 极化表面积: 46.84 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: 2.38
• LOG S: -3.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4