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

• ChemBase编号: 346119
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c12c(CN(c3nc(nc(c3)CC)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5/c1-3-17-8-19(23-13(2)22-17)24-11-15-9-21-25(18(15)12-24)10-14-4-6-16(20)7-5-14/h4-9H,3,10-12H2,1-2H3
• InChIKey: VRFMATGVJKVGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methylpyrimidine
• IUPAC传统名: 4-ethyl-6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methylpyrimidine
• 别名: 5-(6-ethyl-2-methylpyrimidin-4-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): 2.5605333
• LogD (pH = 7.4): 3.7191517
• Log P: 3.8077943
• 摩尔折射率: 108.0843 cm^3
• 极化性: 35.407402 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: 2.38
• LOG S: -3.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4