1-[(4-fluorophenyl)methyl]-5-(2,4,5-trimethylbenzoyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 679136
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c12c(CN(C(=O)c3cc(c(cc3C)C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H22FN3O/c1-14-8-16(3)20(9-15(14)2)22(27)25-12-18-10-24-26(21(18)13-25)11-17-4-6-19(23)7-5-17/h4-10H,11-13H2,1-3H3
• InChIKey: INUQKLJTMMAEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2,4,5-trimethylbenzoyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(2,4,5-trimethylbenzoyl)-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 1-(4-fluorobenzyl)-5-(2,4,5-trimethylbenzoyl)-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): 4.5021906
• LogD (pH = 7.4): 4.5022383
• Log P: 4.502239
• 摩尔折射率: 116.8305 cm^3
• 极化性: 38.80891 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3