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

• ChemBase编号: 636054
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c12c(CN(C(=O)c3oc(cc3)COC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O3/c1-25-12-16-6-7-18(26-16)19(24)22-10-14-8-21-23(17(14)11-22)9-13-2-4-15(20)5-3-13/h2-8H,9-12H2,1H3
• InChIKey: CBEMGSYISYHEFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.817951
• LogD (pH = 7.4): 1.8179988
• Log P: 1.8179994
• 摩尔折射率: 105.5424 cm^3
• 极化性: 34.841324 Å^3
• 极化表面积: 60.5 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: 1.2
• LOG S: -2.82
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5