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

• ChemBase编号: 788474
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c([nH]nc2CC)CCN(c2nc(c3cc(C(=O)O)ccn3)ccn2)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N6O2/c1-2-13-12-10-24(8-5-14(12)23-22-13)18-20-7-4-15(21-18)16-9-11(17(25)26)3-6-19-16/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,22,23)(H,25,26)
• InChIKey: HVPFMNWMJXVJAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7448957
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.37810653
• LogD (pH = 7.4): -1.0600048
• Log P: 1.6644073
• 摩尔折射率: 97.4043 cm^3
• 极化性: 36.790974 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4