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

• ChemBase编号: 419571
• 分子式: C13H12BrN5O
• 平均质量: 334.17128
• 单一同位素质量: 333.02252203
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C13H12BrN5O/c14-10-3-1-4-11(9-10)19-12(16-17-13(19)20)5-8-18-7-2-6-15-18/h1-4,6-7,9H,5,8H2,(H,17,20)
• InChIKey: ZKGHJQBNCQNYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4298131
• LogD (pH = 7.4): 2.4276557
• Log P: 2.4299765
• 摩尔折射率: 88.5644 cm^3
• 极化性: 29.222763 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: 2.37
• LOG S: -3.66
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4