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

• ChemBase编号: 419378
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c12c(CN(C(=O)C(c3ccccc3)CC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C22H22FN3O/c1-2-20(17-6-4-3-5-7-17)22(27)25-14-18-12-24-26(21(18)15-25)13-16-8-10-19(23)11-9-16/h3-12,20H,2,13-15H2,1H3
• InChIKey: WTHNAJYJQAOWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-phenylbutan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-phenylbutan-1-one
• 别名: 1-(4-fluorobenzyl)-5-(2-phenylbutanoyl)-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): 3.9296467
• LogD (pH = 7.4): 3.9296947
• Log P: 3.9296951
• 摩尔折射率: 114.9338 cm^3
• 极化性: 39.252968 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: 3.41
• LOG S: -4.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5