1-methyl-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 771628
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c(nn(c1CCN(C2)Cc1cnc(nc1)c1ncccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C18H18N6O2/c1-23-15-5-7-24(11-13(15)16(22-23)18(25)26)10-12-8-20-17(21-9-12)14-4-2-3-6-19-14/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,25,26)
• InChIKey: FORJDLYLTNHEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0912006
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7046516
• LogD (pH = 7.4): -1.878322
• Log P: -1.7054343
• 摩尔折射率: 117.8449 cm^3
• 极化性: 36.52049 Å^3
• 极化表面积: 97.03 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: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.01
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4