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

• ChemBase编号: 701053
• 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)(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C22H22FN3O/c1-22(2,18-6-4-3-5-7-18)21(27)25-14-17-12-24-26(20(17)15-25)13-16-8-10-19(23)11-9-16/h3-12H,13-15H2,1-2H3
• InChIKey: JCQIEEROPVNDCN-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-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methyl-2-phenylpropan-1-one
• 别名: 1-(4-fluorobenzyl)-5-(2-methyl-2-phenylpropanoyl)-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): 4.0410924
• LogD (pH = 7.4): 4.04114
• Log P: 4.041141
• 摩尔折射率: 114.8338 cm^3
• 极化性: 39.252563 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.61
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4