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

• ChemBase编号: 353944
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(CN(C2)C(=O)Cn2c(=O)cccc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H17FN4O2/c20-16-6-4-14(5-7-16)10-24-17-12-23(11-15(17)9-21-24)19(26)13-22-8-2-1-3-18(22)25/h1-9H,10-13H2
• InChIKey: OANDJYIXHUJLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-{2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.186522
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0496191
• LogD (pH = 7.4): 1.0496669
• Log P: 1.0496675
• 摩尔折射率: 107.4193 cm^3
• 极化性: 35.234825 Å^3
• 极化表面积: 58.44 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: 0.65
• LOG S: -2.32
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4