3-(azocan-1-yl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 697459
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCN1CCCCCCC1)C
• Canonical SMILES: CC(c1nnc([nH]1)C)NC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C15H27N5O/c1-12(15-17-13(2)18-19-15)16-14(21)8-11-20-9-6-4-3-5-7-10-20/h12H,3-11H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: DORBKKFWLDCEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.483126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.986869
• LogD (pH = 7.4): -2.0629048
• Log P: -0.004880987
• 摩尔折射率: 84.8802 cm^3
• 极化性: 32.13543 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.34
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5