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

• ChemBase编号: 491607
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c12c(CN(c3ncncc3CCC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCCc1cncnc1N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5/c1-2-3-15-8-21-13-22-19(15)24-11-16-9-23-25(18(16)12-24)10-14-4-6-17(20)7-5-14/h4-9,13H,2-3,10-12H2,1H3
• InChIKey: CGHGHICRMNRSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-propylpyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-propylpyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(5-propylpyrimidin-4-yl)-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): 3.7291243
• LogD (pH = 7.4): 3.8438373
• Log P: 3.8455322
• 摩尔折射率: 108.4847 cm^3
• 极化性: 35.48424 Å^3
• 极化表面积: 46.84 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: 2.63
• LOG S: -3.91
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5