methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 859527
• 分子式: C17H14ClN3O4
• 平均质量: 359.76376
• 单一同位素质量: 359.06728362
• SMILES: c12c(NC(=O)CC2C2=Cc3c(OC2)ccc(c3)Cl)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C17H14ClN3O4/c1-24-17(23)15-14-11(6-13(22)19-16(14)21-20-15)9-4-8-5-10(18)2-3-12(8)25-7-9/h2-5,11H,6-7H2,1H3,(H2,19,20,21,22)
• InChIKey: OMSIVXIDLGTSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.990222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0563323
• LogD (pH = 7.4): 1.9611162
• Log P: 2.0577004
• 摩尔折射率: 92.8055 cm^3
• 极化性: 34.42747 Å^3
• 极化表面积: 93.31 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.17
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 3