bis([3-(1H-pyrazol-1-yl)phenyl]methanamine); sulfuric acid

• ChemBase编号: 144081
• 分子式: C20H24N6O4S
• 平均质量: 444.50736
• 单一同位素质量: 444.15797428
• SMILES: c1cc(cc(c1)n1cccn1)CN.c1cc(cc(c1)n1cccn1)CN.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCc1cccc(c1)n1cccn1.NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/2C10H11N3.H2O4S/c2*11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;1-5(2,3)4/h2*1-7H,8,11H2;(H2,1,2,3,4)
• InChIKey: BIVXPRJZKGCGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis([3-(1H-pyrazol-1-yl)phenyl]methanamine); sulfuric acid
• IUPAC传统名: bis([3-(pyrazol-1-yl)phenyl]methanamine); sulfuric acid
• 别名: 1-[3-(1H-Pyrazol-1-yl)phenyl]methanamine hemisulfate

登记号

• MDL号: MFCD16556301
• PubChem SID: 162238298
• PubChem CID: 50997782

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.804896
• LogD (pH = 7.4): -0.880158
• Log P: 1.1848328
• 摩尔折射率: 52.8931 cm^3
• 极化性: 20.806452 Å^3
• 极化表面积: 43.84 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): C20H24N6O4S

详细说明

Sigma Aldrich - CBR00956

Other Notes
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