1-ethyl-3-(hydroxymethyl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 839885
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)Nc1cc3oc(=O)[nH]c3cc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Nc1ccc2c(c1)oc(=O)[nH]2)CC
• InChI: InChI=1S/C17H19N5O4/c1-2-22-14-5-6-21(8-11(14)13(9-23)20-22)16(24)18-10-3-4-12-15(7-10)26-17(25)19-12/h3-4,7,23H,2,5-6,8-9H2,1H3,(H,18,24)(H,19,25)
• InChIKey: WVAGPUMRUCMUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(hydroxymethyl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 1-ethyl-3-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 1-ethyl-3-(hydroxymethyl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.519113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23754412
• LogD (pH = 7.4): 0.2344707
• Log P: 0.237595
• 摩尔折射率: 107.4531 cm^3
• 极化性: 34.838417 Å^3
• 极化表面积: 108.72 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: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.94
• 极化表面积: 116.39 Å^2
• 可自由旋转的化学键: 3