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

• ChemBase编号: 606805
• 分子式: C21H19F2N3O
• 平均质量: 367.3918664
• 单一同位素质量: 367.14961868
• SMILES: c12c(CN(C2)C(=O)Cc2c(cc(cc2)F)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C21H19F2N3O/c1-14-8-19(23)7-4-16(14)9-21(27)25-12-17-10-24-26(20(17)13-25)11-15-2-5-18(22)6-3-15/h2-8,10H,9,11-13H2,1H3
• InChIKey: AEEVKWWNRPHMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}ethanone
• 别名: 1-(4-fluorobenzyl)-5-[(4-fluoro-2-methylphenyl)acetyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.598215
• LogD (pH = 7.4): 3.598263
• Log P: 3.5982635
• 摩尔折射率: 111.0159 cm^3
• 极化性: 37.02854 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.47
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4