N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 830775
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C15H21N5O2/c1-19-14(6-7-16-19)12(10-22-2)18-15(21)11-9-17-20-8-4-3-5-13(11)20/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,21)
• InChIKey: ACMRKSCESWDJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.765762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25352857
• LogD (pH = 7.4): 0.2536657
• Log P: 0.2536676
• 摩尔折射率: 105.5868 cm^3
• 极化性: 30.88041 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.8
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5