methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine; oxalic acid

• ChemBase编号: 143843
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: CNCc1cc([nH]n1)c1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C11H13N3.C2H2O4/c1-12-8-10-7-11(14-13-10)9-5-3-2-4-6-9;3-1(4)2(5)6/h2-7,12H,8H2,1H3,(H,13,14);(H,3,4)(H,5,6)
• InChIKey: PDMXQCURSULJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine; oxalic acid
• IUPAC传统名: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine; oxalic acid
• 别名: N-Methyl-1-(5-phenyl-1H-pyrazol-3-yl)methanamine oxalate

登记号

• MDL号: MFCD09839058
• PubChem SID: 162238060
• PubChem CID: 50944344

理论计算性质

• Acid pKa: 13.335372
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2427877
• LogD (pH = 7.4): 0.45920414
• Log P: 1.484477
• 摩尔折射率: 57.4849 cm^3
• 极化性: 23.36157 Å^3
• 极化表面积: 40.71 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): C13H15N3O4

详细说明

Sigma Aldrich - CBR00704

Other Notes
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