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

• ChemBase编号: 664872
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c12c(CN(c3nc(cc(n3)C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H18FN5/c1-12-7-13(2)22-18(21-12)23-10-15-8-20-24(17(15)11-23)9-14-3-5-16(19)6-4-14/h3-8H,9-11H2,1-2H3
• InChIKey: BPIHFORWNXIYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-4,6-dimethylpyrimidine
• 别名: 5-(4,6-dimethylpyrimidin-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): 2.6968362
• LogD (pH = 7.4): 2.788732
• Log P: 2.7900424
• 摩尔折射率: 103.057 cm^3
• 极化性: 33.573708 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: 3.05
• LOG S: -4.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3