4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 468920
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c12c(NC(=O)CC2c2c(cc3c(c2)OCCCO3)OC)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C18H20N4O5/c1-19-18(24)16-15-10(7-14(23)20-17(15)22-21-16)9-6-12-13(8-11(9)25-2)27-5-3-4-26-12/h6,8,10H,3-5,7H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: QCPYQYPPFLAQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.750176
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.20412901
• LogD (pH = 7.4): 0.05090059
• Log P: 0.20650461
• 摩尔折射率: 97.6593 cm^3
• 极化性: 36.190617 Å^3
• 极化表面积: 114.57 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: 6
• 质子供体: 3
• Log P: 0.49
• LOG S: -3.38
• 极化表面积: 114.57 Å^2
• 可自由旋转的化学键: 3