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

• ChemBase编号: 367373
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)CCCC)C(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CCCCc1c(ncn1C(c1n[nH]c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-3-4-10-14-15(13-8-6-5-7-9-13)18-11-22(14)12(2)16-19-17(23)21-20-16/h5-9,11-12H,3-4,10H2,1-2H3,(H2,19,20,21,23)
• InChIKey: QMHWFIABDSDGAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.347067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8537068
• LogD (pH = 7.4): 3.3696296
• Log P: 3.4329834
• 摩尔折射率: 88.6498 cm^3
• 极化性: 35.087936 Å^3
• 极化表面积: 71.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.97
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 6