N-methoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

• ChemBase编号: 23830
• 分子式: C10H11N3O2
• 平均质量: 205.21324
• 单一同位素质量: 205.08512661
• SMILES: c1(cnc2c(c1)cc[nH]2)C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)c1cnc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C10H11N3O2/c1-13(15-2)10(14)8-5-7-3-4-11-9(7)12-6-8/h3-6H,1-2H3,(H,11,12)
• InChIKey: HGYNJNSMXQICAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• IUPAC传统名: N-methoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• 别名: 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid methoxy-methyl-amide; 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid methoxy-methyl-amide

登记号

• CAS号: 944936-49-6
• MDL号: MFCD09763663
• PubChem SID: 160987137
• PubChem CID: 24229252

理论计算性质

• Acid pKa: 14.570139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6701497
• LogD (pH = 7.4): 0.6708834
• Log P: 0.6708928
• 摩尔折射率: 55.1622 cm^3
• 极化性: 21.197323 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C10H11N3O2

详细说明

Sigma Aldrich - ADE000942

Other Notes
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