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

• ChemBase编号: 510461
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCCCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCCCc1ccccc1
• InChI: InChI=1S/C16H22N4O/c1-12(16-18-13(2)19-20-16)17-15(21)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: OKLFURPPXPNPGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9163425
• LogD (pH = 7.4): 2.906911
• Log P: 2.9167569
• 摩尔折射率: 83.8069 cm^3
• 极化性: 31.630575 Å^3
• 极化表面积: 70.67 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: 1.82
• LOG S: -2.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7