{1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methanamine

• ChemBase编号: 143987
• 分子式: C10H17N3
• 平均质量: 179.26208
• 单一同位素质量: 179.14224756
• SMILES: Cc1cc(n(n1)CC1(CC1)CN)C
• Canonical SMILES: NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C10H17N3/c1-8-5-9(2)13(12-8)7-10(6-11)3-4-10/h5H,3-4,6-7,11H2,1-2H3
• InChIKey: DNMCNCNPTCWTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methanamine
• IUPAC传统名: {1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methanamine
• 别名: ((1-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl)methyl)amine; ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amine

登记号

• MDL号: MFCD09864493
• PubChem SID: 162238204
• PubChem CID: 28064576

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5187778
• LogD (pH = 7.4): -1.9660244
• Log P: 0.5029625
• 摩尔折射率: 64.4749 cm^3
• 极化性: 20.584017 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 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 - CBR00503

Other Notes
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