5-methoxy-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 319605
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H20N4O5/c1-22-12-4-3-5-13(23-6-8-27-9-7-23)17(12)18(21-22)20-19(25)15-10-14(24)16(26-2)11-28-15/h3-5,10-11H,6-9H2,1-2H3,(H,20,21,25)
• InChIKey: DWRUKAWKUPDPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-4-oxopyran-2-carboxamide
• 别名: 5-methoxy-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.834374
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4498369
• LogD (pH = 7.4): 1.449698
• Log P: 1.4498498
• 摩尔折射率: 117.2844 cm^3
• 极化性: 39.23876 Å^3
• 极化表面积: 94.92 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: 1
• Log P: 0.3
• LOG S: -3.57
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 4