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

• ChemBase编号: 555456
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c12c(CN(c3nc(ncc3C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(C)ncc1C
• InChI: InChI=1S/C18H18FN5/c1-12-7-20-13(2)22-18(12)23-10-15-8-21-24(17(15)11-23)9-14-3-5-16(19)6-4-14/h3-8H,9-11H2,1-2H3
• InChIKey: AGVPGEZIZMQPRS-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}-2,5-dimethylpyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2,5-dimethylpyrimidine
• 别名: 5-(2,5-dimethylpyrimidin-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): 2.8348079
• LogD (pH = 7.4): 3.4399781
• Log P: 3.4579036
• 摩尔折射率: 103.9071 cm^3
• 极化性: 33.572372 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3