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

• ChemBase编号: 846814
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c12c(CN(C2)C(=O)C(CC)CC)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C18H22FN3O/c1-3-14(4-2)18(23)21-11-15-9-20-22(17(15)12-21)10-13-5-7-16(19)8-6-13/h5-9,14H,3-4,10-12H2,1-2H3
• InChIKey: UFQZUCVWMFEQAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}butan-1-one
• 别名: 5-(2-ethylbutanoyl)-1-(4-fluorobenzyl)-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): 3.2404113
• LogD (pH = 7.4): 3.2404592
• Log P: 3.24046
• 摩尔折射率: 99.4398 cm^3
• 极化性: 33.35581 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5