N-(3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}phenyl)acetamide

• ChemBase编号: 334248
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c12c(CN(C(=O)c3cc(NC(=O)C)ccc3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O2/c1-14(27)24-19-4-2-3-16(9-19)21(28)25-12-17-10-23-26(20(17)13-25)11-15-5-7-18(22)8-6-15/h2-10H,11-13H2,1H3,(H,24,27)
• InChIKey: WIEPSLXGLGHXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}phenyl)acetamide
• 别名: N-(3-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.98754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.199637
• LogD (pH = 7.4): 2.1996846
• Log P: 2.1996853
• 摩尔折射率: 116.5699 cm^3
• 极化性: 38.42865 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4