5-(1,4-dioxane-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 514043
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c12c(CN(C(=O)C3OCCOC3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1OCCOC1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c18-14-3-1-12(2-4-14)8-21-15-10-20(9-13(15)7-19-21)17(22)16-11-23-5-6-24-16/h1-4,7,16H,5-6,8-11H2
• InChIKey: PFCRNPKGXZNMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxane-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(1,4-dioxane-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-(1,4-dioxan-2-ylcarbonyl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• Acid pKa: 16.019852
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92708635
• LogD (pH = 7.4): 0.92713416
• Log P: 0.92713475
• 摩尔折射率: 96.3096 cm^3
• 极化性: 32.257256 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3