5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrate hydrochloride

• ChemBase编号: 144161
• 分子式: C8H14ClN3O3
• 平均质量: 235.66806
• 单一同位素质量: 235.072369
• SMILES: CN1CCc2c(c([nH]n2)C(=O)O)C1.O.Cl
• Canonical SMILES: CN1CCc2c(C1)c([nH]n2)C(=O)O.O.Cl
• InChI: InChI=1S/C8H11N3O2.ClH.H2O/c1-11-3-2-6-5(4-11)7(8(12)13)10-9-6;;/h2-4H2,1H3,(H,9,10)(H,12,13);1H;1H2
• InChIKey: HZGKUFPFKRPIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrate hydrochloride
• IUPAC传统名: 5-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrate hydrochloride
• 别名: 5-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrochloride hydrate

登记号

• MDL号: MFCD18071190
• PubChem SID: 162238378
• PubChem CID: 53398788

理论计算性质

• Acid pKa: 3.3527937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.86679
• LogD (pH = 7.4): -2.8723257
• Log P: -2.8652601
• 摩尔折射率: 48.1536 cm^3
• 极化性: 17.614716 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H14ClN3O3

详细说明

Sigma Aldrich - CBR00610

Other Notes
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