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

• ChemBase编号: 743171
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c12c(CN(c3c4c(occ4)ccn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nccc2c1cco2
• InChI: InChI=1S/C19H15FN4O/c20-15-3-1-13(2-4-15)10-24-17-12-23(11-14(17)9-22-24)19-16-6-8-25-18(16)5-7-21-19/h1-9H,10-12H2
• InChIKey: VGJFUKRXEAQCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-{furo[3,2-c]pyridin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-{furo[3,2-c]pyridin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1047354
• LogD (pH = 7.4): 3.3046205
• Log P: 3.3079348
• 摩尔折射率: 104.2614 cm^3
• 极化性: 35.303955 Å^3
• 极化表面积: 47.09 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: 2.39
• LOG S: -3.68
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3