6-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 360335
• 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(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H16N4O/c1-9-6-11(17-16-9)7-10(2)18-8-13-12(14(18)19)4-3-5-15-13/h3-6,10H,7-8H2,1-2H3,(H,16,17)
• InChIKey: PYCUWRFUGSYZPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44091696
• LogD (pH = 7.4): 0.44280395
• Log P: 0.44282818
• 摩尔折射率: 72.8585 cm^3
• 极化性: 27.067415 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.37
• LOG S: -1.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3