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

• ChemBase编号: 829370
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(CN(C2)C(=O)COc2ccc(cc2)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c1-15-2-8-19(9-3-15)27-14-21(26)24-12-17-10-23-25(20(17)13-24)11-16-4-6-18(22)7-5-16/h2-10H,11-14H2,1H3
• InChIKey: ZRXZMXMBKRLAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.485723
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.138077
• LogD (pH = 7.4): 3.1381247
• Log P: 3.1381254
• 摩尔折射率: 112.0397 cm^3
• 极化性: 38.0291 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5