(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methanamine

• ChemBase编号: 308674
• 分子式: C9H17N3
• 平均质量: 167.25138
• 单一同位素质量: 167.14224756
• SMILES: c1(c(n(nc1C)CCC)C)CN
• Canonical SMILES: CCCn1nc(c(c1C)CN)C
• InChI: InChI=1S/C9H17N3/c1-4-5-12-8(3)9(6-10)7(2)11-12/h4-6,10H2,1-3H3
• InChIKey: FBVYPJIXOJSHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methanamine
• IUPAC传统名: (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine
• 别名: 1-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methanamine

登记号

• CAS号: 1006458-74-7
• MDL号: MFCD04970265

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1900227
• LogD (pH = 7.4): -0.9418968
• Log P: 0.7371361
• 摩尔折射率: 62.4486 cm^3
• 极化性: 19.46843 Å^3
• 极化表面积: 43.84 Å^2