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

• ChemBase编号: 853657
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c12c(NC(=O)CC2c2c(cc3c(c2)OCCO3)OC)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cc2OCCOc2cc1OC
• InChI: InChI=1S/C17H17N3O6/c1-23-10-7-12-11(25-3-4-26-12)5-8(10)9-6-13(21)18-16-14(9)15(19-20-16)17(22)24-2/h5,7,9H,3-4,6H2,1-2H3,(H2,18,19,20,21)
• InChIKey: LNGGVOCIBPWJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-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: 7.9873157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8743281
• LogD (pH = 7.4): 0.77854383
• Log P: 0.8757055
• 摩尔折射率: 90.8441 cm^3
• 极化性: 34.130856 Å^3
• 极化表面积: 111.77 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: 2
• Log P: 1.51
• LOG S: -2.85
• 极化表面积: 111.77 Å^2
• 可自由旋转的化学键: 4