6-methoxy-2-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 524106
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n12c(c(cn1)CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)cccc2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c1-26-13-5-6-16-14(8-13)15(9-18(24)22-16)19(25)20-10-12-11-21-23-7-3-2-4-17(12)23/h2-8,11,15H,9-10H2,1H3,(H,20,25)(H,22,24)
• InChIKey: TXOPQEJCNOJXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.124186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2527788
• LogD (pH = 7.4): 1.252835
• Log P: 1.2528359
• 摩尔折射率: 108.1404 cm^3
• 极化性: 36.942936 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.55
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4