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

• ChemBase编号: 779145
• 分子式: C16H13F2N5
• 平均质量: 313.3047264
• 单一同位素质量: 313.11390188
• SMILES: c12c(CN(c3ncc(cn3)F)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncc(cn1)F
• InChI: InChI=1S/C16H13F2N5/c17-13-3-1-11(2-4-13)8-23-15-10-22(9-12(15)5-21-23)16-19-6-14(18)7-20-16/h1-7H,8-10H2
• InChIKey: ADRBOBZSFHRNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(5-fluoropyrimidin-2-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): 2.6699402
• LogD (pH = 7.4): 2.6700032
• Log P: 2.670004
• 摩尔折射率: 94.0904 cm^3
• 极化性: 29.789154 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3