1-phenyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one

• ChemBase编号: 444223
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ncn1)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c25-17-12-23(10-11-24(17)14-6-2-1-3-7-14)19(26)16-9-5-4-8-15(16)18-20-13-21-22-18/h1-9,13H,10-12H2,(H,20,21,22)
• InChIKey: MHGLBMBRNQPXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[2-(2H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• 别名: 1-phenyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.1205015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5174136
• LogD (pH = 7.4): 1.4448484
• Log P: 1.5184991
• 摩尔折射率: 108.4017 cm^3
• 极化性: 36.789536 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.87
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3