N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 568504
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(C(=O)NC2C(=O)Nc3c2c(ccc3)C)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C17H18N4O2/c1-10-5-4-6-12-14(10)15(17(23)19-12)20-16(22)11-9-18-21-8-3-2-7-13(11)21/h4-6,9,15H,2-3,7-8H2,1H3,(H,19,23)(H,20,22)
• InChIKey: NNAJUWHAAPUMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5573936
• LogD (pH = 7.4): 1.5574167
• Log P: 1.5574319
• 摩尔折射率: 99.1826 cm^3
• 极化性: 31.98288 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.72
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2