[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine; oxalic acid

• ChemBase编号: 143856
• 分子式: C10H17N3O4
• 平均质量: 243.25968
• 单一同位素质量: 243.12190604
• SMILES: Cc1c(c(n[nH]1)C)C(C)NC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C8H15N3.C2H2O4/c1-5(9-4)8-6(2)10-11-7(8)3;3-1(4)2(5)6/h5,9H,1-4H3,(H,10,11);(H,3,4)(H,5,6)
• InChIKey: JFKYHRSIUAGINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine; oxalic acid
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine; oxalic acid
• 别名: 1-(3,5-Dimethyl-1H-pyrazol-4-yl)-N-methylethanamine oxalate

登记号

• MDL号: MFCD07781079
• PubChem SID: 162238073
• PubChem CID: 53398827

理论计算性质

• Acid pKa: 15.018757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.5398347
• LogD (pH = 7.4): -1.2469361
• Log P: 0.58328515
• 摩尔折射率: 47.1534 cm^3
• 极化性: 17.706354 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H17N3O4

详细说明

Sigma Aldrich - CBR00705

Other Notes
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