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

• ChemBase编号: 849398
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: c12c(CN(C2)C(=O)Cc2cc(cc(c2)OC)OC)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O3/c1-28-19-7-16(8-20(10-19)29-2)9-22(27)25-13-17-11-24-26(21(17)14-25)12-15-3-5-18(23)6-4-15/h3-8,10-11H,9,12-14H2,1-2H3
• InChIKey: NLZYQRLTCSNHAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6267493
• LogD (pH = 7.4): 2.6267972
• Log P: 2.6267977
• 摩尔折射率: 118.6847 cm^3
• 极化性: 40.636585 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6