bis(methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine); sulfuric acid

• ChemBase编号: 144390
• 分子式: C22H28N6O4S
• 平均质量: 472.56052
• 单一同位素质量: 472.18927441
• SMILES: CNCc1ccc(cc1)n1cccn1.CNCc1ccc(cc1)n1cccn1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CNCc1ccc(cc1)n1cccn1.CNCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/2C11H13N3.H2O4S/c2*1-12-9-10-3-5-11(6-4-10)14-8-2-7-13-14;1-5(2,3)4/h2*2-8,12H,9H2,1H3;(H2,1,2,3,4)
• InChIKey: UDXCCWDDUNRIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine); sulfuric acid
• IUPAC传统名: bis(methyl({[4-(pyrazol-1-yl)phenyl]methyl})amine); sulfuric acid
• 别名: N-Methyl-1-[4-(1H-pyrazol-1-yl)phenyl]methanamine hemisulfate salt

登记号

• MDL号: MFCD18428087
• PubChem SID: 162238605
• PubChem CID: 53398935

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5789086
• LogD (pH = 7.4): -0.63426113
• Log P: 1.6174132
• 摩尔折射率: 57.6677 cm^3
• 极化性: 22.65301 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C22H28N6O4S

详细说明

Sigma Aldrich - CBR00993

Analysis Note
may contain trace amounts of water
Other Notes
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