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

• ChemBase编号: 489788
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c12c(CN(C2)c2ncc(C(=O)C)cc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H17FN4O/c1-13(25)15-4-7-19(21-8-15)23-11-16-9-22-24(18(16)12-23)10-14-2-5-17(20)6-3-14/h2-9H,10-12H2,1H3
• InChIKey: OYYFSLPUBSHJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridin-3-yl)ethanone
• 别名: 1-{6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 16.064365
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5933902
• LogD (pH = 7.4): 2.7048202
• Log P: 2.706459
• 摩尔折射率: 105.8231 cm^3
• 极化性: 34.67583 Å^3
• 极化表面积: 51.02 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: 2.01
• LOG S: -3.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4