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

• ChemBase编号: 790733
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(CN(C(=O)c3c(ccc(c3)C)OC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H20FN3O2/c1-14-3-8-20(27-2)18(9-14)21(26)24-12-16-10-23-25(19(16)13-24)11-15-4-6-17(22)7-5-15/h3-10H,11-13H2,1-2H3
• InChIKey: VLLQNVDCXJXVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxy-5-methylbenzoyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxy-5-methylbenzoyl)-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 1-(4-fluorobenzyl)-5-(2-methoxy-5-methylbenzoyl)-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): 3.3176765
• LogD (pH = 7.4): 3.3177245
• Log P: 3.317725
• 摩尔折射率: 113.2113 cm^3
• 极化性: 37.816456 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: 2.23
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4