[4-(1H-pyrazol-1-yl)phenyl]methanamine; sulfuric acid

• ChemBase编号: 310228
• 分子式: C10H13N3O4S
• 平均质量: 271.29292
• 单一同位素质量: 271.06267691
• SMILES: S(=O)(=O)(O)O.n1(nccc1)c1ccc(cc1)CN
• Canonical SMILES: OS(=O)(=O)O.NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H11N3.H2O4S/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;1-5(2,3)4/h1-7H,8,11H2;(H2,1,2,3,4)
• InChIKey: KMNIMFADPKPNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(1H-pyrazol-1-yl)phenyl]methanamine; sulfuric acid
• IUPAC传统名: [4-(pyrazol-1-yl)phenyl]methanamine; sulfuric acid
• 别名: [4-(1H-pyrazol-1-yl)benzyl]amine sulfate (2:1)

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8096224
• LogD (pH = 7.4): -0.9262716
• Log P: 1.1848328
• 摩尔折射率: 52.8931 cm^3
• 极化性: 20.806177 Å^3
• 极化表面积: 43.84 Å^2