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

• ChemBase编号: 332651
• 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)CCC)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5/c1-3-4-18-9-20(24-14(2)23-18)25-12-16-10-22-26(19(16)13-25)11-15-5-7-17(21)8-6-15/h5-10H,3-4,11-13H2,1-2H3
• InChIKey: ZGYYRXHANHNGIB-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-propylpyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methyl-6-propylpyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(2-methyl-6-propylpyrimidin-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): 3.0134141
• LogD (pH = 7.4): 4.1457267
• Log P: 4.2280335
• 摩尔折射率: 112.6853 cm^3
• 极化性: 37.245243 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5