4-ethyl-1,3-dimethyl-1H-pyrazol-5-amine hydrate

• ChemBase编号: 144283
• 分子式: C7H15N3O
• 平均质量: 157.2135
• 单一同位素质量: 157.12151212
• SMILES: CCc1c(nn(c1N)C)C.O
• Canonical SMILES: CCc1c(C)nn(c1N)C.O
• InChI: InChI=1S/C7H13N3.H2O/c1-4-6-5(2)9-10(3)7(6)8;/h4,8H2,1-3H3;1H2
• InChIKey: PISAIESLWOANCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1,3-dimethyl-1H-pyrazol-5-amine hydrate
• IUPAC传统名: 4-ethyl-2,5-dimethylpyrazol-3-amine hydrate
• 别名: 4-Ethyl-1,3-dimethyl-1H-pyrazol-5-amine sesquihydrate

登记号

• MDL号: MFCD13193959
• PubChem SID: 162238498
• PubChem CID: 53398943

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7240343
• LogD (pH = 7.4): 0.75048333
• Log P: 0.7508311
• 摩尔折射率: 53.1488 cm^3
• 极化性: 15.396774 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H15N3O

详细说明

Sigma Aldrich - CBR01003

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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