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

• ChemBase编号: 665539
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(n(cnn1)C)C(NC(=O)CN1CCCCCCC1)C
• Canonical SMILES: CC(c1nncn1C)NC(=O)CN1CCCCCCC1
• InChI: InChI=1S/C14H25N5O/c1-12(14-17-15-11-18(14)2)16-13(20)10-19-8-6-4-3-5-7-9-19/h11-12H,3-10H2,1-2H3,(H,16,20)
• InChIKey: ZQADJXCMIUKAPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.987181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.250798
• LogD (pH = 7.4): -0.4775168
• Log P: 0.3355479
• 摩尔折射率: 80.6368 cm^3
• 极化性: 30.294073 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4