bis(5-methyl-1H-pyrazol-4-amine) hydrate tetrahydrochloride

• ChemBase编号: 144395
• 分子式: C8H20Cl4N6O
• 平均质量: 358.096
• 单一同位素质量: 356.04527001
• SMILES: Cc1c(cn[nH]1)N.Cc1c(cn[nH]1)N.O.Cl.Cl.Cl.Cl
• Canonical SMILES: Nc1cn[nH]c1C.Nc1cn[nH]c1C.O.Cl.Cl.Cl.Cl
• InChI: InChI=1S/2C4H7N3.4ClH.H2O/c2*1-3-4(5)2-6-7-3;;;;;/h2*2H,5H2,1H3,(H,6,7);4*1H;1H2
• InChIKey: NWZYYBVBPIEBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(5-methyl-1H-pyrazol-4-amine) hydrate tetrahydrochloride
• IUPAC传统名: bis(3-methyl-2H-pyrazol-4-amine) hydrate tetrahydrochloride
• 别名: 5-Methyl-1H-pyrazol-4-amine dihydrochloride hemihydrate

登记号

• MDL号: MFCD18428083
• PubChem SID: 162238610
• PubChem CID: 53398927

理论计算性质

• Acid pKa: 17.720013
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.35206667
• LogD (pH = 7.4): -0.3519365
• Log P: -0.35193482
• 摩尔折射率: 29.5955 cm^3
• 极化性: 10.044416 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H20Cl4N6O

详细说明

Sigma Aldrich - CBR00980

Other Notes
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