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

• ChemBase编号: 663801
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c12c(CN(c3cc(ncn3)C(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C19H20FN5/c1-13(2)17-7-19(22-12-21-17)24-10-15-8-23-25(18(15)11-24)9-14-3-5-16(20)6-4-14/h3-8,12-13H,9-11H2,1-2H3
• InChIKey: HKETYOUPPFPKJV-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-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-isopropylpyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(6-isopropylpyrimidin-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): 3.5033472
• LogD (pH = 7.4): 3.8120224
• Log P: 3.8178658
• 摩尔折射率: 108.0344 cm^3
• 极化性: 35.48213 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: 2.45
• LOG S: -3.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4