6-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 739030
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C14H16N4O/c1-3-12(13-6-8-16-17(13)2)18-9-11-10(14(18)19)5-4-7-15-11/h4-8,12H,3,9H2,1-2H3
• InChIKey: VZPFIVAENPTWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[1-(2-methylpyrazol-3-yl)propyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.951094
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8970126
• LogD (pH = 7.4): 0.897688
• Log P: 0.89769673
• 摩尔折射率: 83.1416 cm^3
• 极化性: 27.065065 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3