1-(4-methylphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 596193
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H19N5O2/c1-14-2-8-17(9-3-14)25-11-10-24(12-18(25)26)20(27)16-6-4-15(5-7-16)19-21-13-22-23-19/h2-9,13H,10-12H2,1H3,(H,21,22,23)
• InChIKey: ZEPVSPKFZHFANH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.439049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3930976
• LogD (pH = 7.4): 2.3893113
• Log P: 2.3931897
• 摩尔折射率: 113.7524 cm^3
• 极化性: 38.553844 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: 1.54
• LOG S: -3.15
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3