4-benzyl-3-[1-(1H-imidazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 618496
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(n[nH]c1=O)C(n1cncc1)C)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C(n1cncc1)C
• InChI: InChI=1S/C14H15N5O/c1-11(18-8-7-15-10-18)13-16-17-14(20)19(13)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,17,20)
• InChIKey: PITYNERDNPPSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(1H-imidazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(imidazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(1H-imidazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.79453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2147864
• LogD (pH = 7.4): 1.6774075
• Log P: 1.7368358
• 摩尔折射率: 74.5192 cm^3
• 极化性: 28.29163 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.42
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4