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

• ChemBase编号: 364958
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c12c(CN(c3cc(ncn3)CC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCc1ncnc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5/c1-2-16-7-18(21-12-20-16)23-10-14-8-22-24(17(14)11-23)9-13-3-5-15(19)6-4-13/h3-8,12H,2,9-11H2,1H3
• InChIKey: SARXJGQLVWZHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• 别名: 5-(6-ethylpyrimidin-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): 2.8659434
• LogD (pH = 7.4): 3.2662601
• Log P: 3.2748795
• 摩尔折射率: 103.4599 cm^3
• 极化性: 33.645287 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: 2.1
• LOG S: -3.35
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4