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

• ChemBase编号: 836704
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: c12c(CN(c3nc(nc(c3)C(C)C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C20H22FN5/c1-13(2)18-8-20(24-14(3)23-18)25-11-16-9-22-26(19(16)12-25)10-15-4-6-17(21)7-5-15/h4-9,13H,10-12H2,1-3H3
• InChIKey: FGKAQEVAFAFDIV-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}-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-isopropyl-2-methylpyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(6-isopropyl-2-methylpyrimidin-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): 3.2455242
• LogD (pH = 7.4): 4.282478
• Log P: 4.344456
• 摩尔折射率: 112.6588 cm^3
• 极化性: 37.24483 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: 2.73
• LOG S: -4.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4