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

• ChemBase编号: 547395
• 分子式: C21H23FN6
• 平均质量: 378.4459232
• 单一同位素质量: 378.19682299
• SMILES: c12c(CN(c3cc(N4CCCCC4)ncn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H23FN6/c22-18-6-4-16(5-7-18)12-28-19-14-27(13-17(19)11-25-28)21-10-20(23-15-24-21)26-8-2-1-3-9-26/h4-7,10-11,15H,1-3,8-9,12-14H2
• InChIKey: AYYKKGYEGQNRGQ-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}-6-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-(piperidin-1-yl)pyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(6-piperidin-1-ylpyrimidin-4-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.748225
• LogD (pH = 7.4): 3.8975418
• Log P: 3.995841
• 摩尔折射率: 121.1256 cm^3
• 极化性: 39.656338 Å^3
• 极化表面积: 50.08 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: 2.77
• LOG S: -4.33
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4