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

• ChemBase编号: 733622
• 分子式: C21H22FN5
• 平均质量: 363.4312832
• 单一同位素质量: 363.18592395
• SMILES: c12c(CN(c3nc(cc(n3)C)C3CCC3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN5/c1-14-9-19(16-3-2-4-16)25-21(24-14)26-12-17-10-23-27(20(17)13-26)11-15-5-7-18(22)8-6-15/h5-10,16H,2-4,11-13H2,1H3
• InChIKey: SHJTWVGVBOHBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyrimidine
• IUPAC传统名: 4-cyclobutyl-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyrimidine
• 别名: 5-(4-cyclobutyl-6-methylpyrimidin-2-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): 3.9683967
• LogD (pH = 7.4): 4.013796
• Log P: 4.014407
• 摩尔折射率: 115.0572 cm^3
• 极化性: 38.362312 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: 3.98
• LOG S: -5.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4