bis(2-(4-methyl-1H-pyrazol-1-yl)acetic acid) hydrate

• ChemBase编号: 144171
• 分子式: C12H18N4O5
• 平均质量: 298.29512
• 单一同位素质量: 298.1277197
• SMILES: Cc1cnn(c1)CC(=O)O.Cc1cnn(c1)CC(=O)O.O
• Canonical SMILES: OC(=O)Cn1ncc(c1)C.OC(=O)Cn1ncc(c1)C.O
• InChI: InChI=1S/2C6H8N2O2.H2O/c2*1-5-2-7-8(3-5)4-6(9)10;/h2*2-3H,4H2,1H3,(H,9,10);1H2
• InChIKey: WOLSTKCKRNALDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-(4-methyl-1H-pyrazol-1-yl)acetic acid) hydrate
• IUPAC传统名: bis((4-methylpyrazol-1-yl)acetic acid) hydrate
• 别名: (4-Methyl-1H-pyrazol-1-yl)acetic acid hemihydrate

登记号

• MDL号: MFCD18071244
• PubChem SID: 162238388
• PubChem CID: 53398916

理论计算性质

• Acid pKa: 3.702013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4278094
• LogD (pH = 7.4): -2.9216547
• Log P: 0.26558104
• 摩尔折射率: 46.0872 cm^3
• 极化性: 13.168877 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H18N4O5

详细说明

Sigma Aldrich - CBR00959

Other Notes
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