1-cyclohexyl-3-methyl-1H-pyrazol-5-amine

• ChemBase编号: 144141
• 分子式: C10H17N3
• 平均质量: 179.26208
• 单一同位素质量: 179.14224756
• SMILES: Cc1cc(n(n1)C1CCCCC1)N
• Canonical SMILES: Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C10H17N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h7,9H,2-6,11H2,1H3
• InChIKey: QCFRHISLUKNFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-methyl-1H-pyrazol-5-amine
• IUPAC传统名: 2-cyclohexyl-5-methylpyrazol-3-amine
• 别名: 1-Cyclohexyl-3-methyl-1H-pyrazol-5-amine; 1-cyclohexyl-3-methyl-1H-pyrazol-5-amine

登记号

• CAS号: 56547-82-1
• MDL号: MFCD03627812
• PubChem SID: 162238358
• PubChem CID: 4571951

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5661801
• LogD (pH = 7.4): 1.5917753
• Log P: 1.5921116
• 摩尔折射率: 64.5208 cm^3
• 极化性: 20.269463 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): C10H17N3

详细说明

Sigma Aldrich - CBR00567

Other Notes
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