(heptan-4-yl)[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 319242
• 分子式: C12H24N4
• 平均质量: 224.34576
• 单一同位素质量: 224.20009679
• SMILES: c1(nc([nH]n1)C)C(NC(CCC)CCC)C
• Canonical SMILES: CCCC(NC(c1n[nH]c(n1)C)C)CCC
• InChI: InChI=1S/C12H24N4/c1-5-7-11(8-6-2)13-9(3)12-14-10(4)15-16-12/h9,11,13H,5-8H2,1-4H3,(H,14,15,16)
• InChIKey: DRDUMVDLUYLBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (heptan-4-yl)[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: heptan-4-yl[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine

理论计算性质

JChem

• Acid pKa: 9.061237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5824192
• LogD (pH = 7.4): 2.3133297
• Log P: 2.6546907
• 摩尔折射率: 68.0302 cm^3
• 极化性: 26.114939 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.07
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7