N-[2-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 539269
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(nn(c1CCNC(=O)C)CCCC)C1CCCC1
• Canonical SMILES: CCCCn1nc(nc1CCNC(=O)C)C1CCCC1
• InChI: InChI=1S/C15H26N4O/c1-3-4-11-19-14(9-10-16-12(2)20)17-15(18-19)13-7-5-6-8-13/h13H,3-11H2,1-2H3,(H,16,20)
• InChIKey: FNXXDLZVBAJWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.777664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.370646
• LogD (pH = 7.4): 2.3707004
• Log P: 2.370701
• 摩尔折射率: 91.1783 cm^3
• 极化性: 30.516972 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.77
• LOG S: -2.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7