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

• ChemBase编号: 679710
• 分子式: C23H20FN5
• 平均质量: 385.4368032
• 单一同位素质量: 385.17027389
• SMILES: c12c(CN(c3nc(nc(c3)C)c3ccccc3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C23H20FN5/c1-16-11-22(27-23(26-16)18-5-3-2-4-6-18)28-14-19-12-25-29(21(19)15-28)13-17-7-9-20(24)10-8-17/h2-12H,13-15H2,1H3
• InChIKey: RLYSGYTUOIQVTJ-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-methyl-2-phenylpyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methyl-2-phenylpyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(6-methyl-2-phenylpyrimidin-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): 4.313344
• LogD (pH = 7.4): 4.9810743
• Log P: 5.002164
• 摩尔折射率: 134.2441 cm^3
• 极化性: 42.062733 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.92
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4