1-[(4-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylbenzoyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 701578
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c12c(CN(C(=O)c3cc(c(c(c3)C)OC)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-14-8-17(9-15(2)21(14)28-3)22(27)25-12-18-10-24-26(20(18)13-25)11-16-4-6-19(23)7-5-16/h4-10H,11-13H2,1-3H3
• InChIKey: OSPURCPAOFAQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylbenzoyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylbenzoyl)-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 1-(4-fluorobenzyl)-5-(4-methoxy-3,5-dimethylbenzoyl)-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): 3.8310978
• LogD (pH = 7.4): 3.8311458
• Log P: 3.8311465
• 摩尔折射率: 118.2525 cm^3
• 极化性: 39.577408 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4