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

• ChemBase编号: 494936
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c12c(CN(C2)C(=O)COc2c(c(ccc2)C)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C22H22FN3O2/c1-15-4-3-5-21(16(15)2)28-14-22(27)25-12-18-10-24-26(20(18)13-25)11-17-6-8-19(23)9-7-17/h3-10H,11-14H2,1-2H3
• InChIKey: ZEFDKKUMJIOQMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.48526
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6514983
• LogD (pH = 7.4): 3.6515462
• Log P: 3.6515467
• 摩尔折射率: 117.0809 cm^3
• 极化性: 39.792057 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: 3.12
• LOG S: -4.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5