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

• ChemBase编号: 634430
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c12c(CN(C(=O)c3c(ncnc3)CCC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O/c1-2-3-18-17(9-22-13-23-18)20(27)25-11-15-8-24-26(19(15)12-25)10-14-4-6-16(21)7-5-14/h4-9,13H,2-3,10-12H2,1H3
• InChIKey: XUFIGHNDHBVFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-4-propylpyrimidine
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-4-propylpyrimidine
• 别名: 1-(4-fluorobenzyl)-5-[(4-propylpyrimidin-5-yl)carbonyl]-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): 2.314875
• LogD (pH = 7.4): 2.3149383
• Log P: 2.3149393
• 摩尔折射率: 112.1906 cm^3
• 极化性: 37.2126 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.72
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5