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

• ChemBase编号: 863371
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c12c(CN(c3cc(ncn3)COC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COCc1ncnc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O/c1-25-11-16-6-18(21-12-20-16)23-9-14-7-22-24(17(14)10-23)8-13-2-4-15(19)5-3-13/h2-7,12H,8-11H2,1H3
• InChIKey: GVNHMHSVBPLUOV-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-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-(methoxymethyl)pyrimidine
• 别名: 1-(4-fluorobenzyl)-5-[6-(methoxymethyl)pyrimidin-4-yl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3898687
• LogD (pH = 7.4): 2.4000902
• Log P: 2.400222
• 摩尔折射率: 105.2864 cm^3
• 极化性: 34.43414 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.4
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5