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

• ChemBase编号: 323848
• 分子式: C19H16ClN5O2
• 平均质量: 381.81564
• 单一同位素质量: 381.09925246
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H16ClN5O2/c20-13-4-3-5-14(10-13)25-9-8-24(11-17(25)26)19(27)16-7-2-1-6-15(16)18-21-12-22-23-18/h1-7,10,12H,8-9,11H2,(H,21,22,23)
• InChIKey: NJRMTTNGPFEXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8221655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4573286
• LogD (pH = 7.4): 2.4417484
• Log P: 2.457571
• 摩尔折射率: 113.516 cm^3
• 极化性: 38.68647 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: 0.83
• LOG S: -2.69
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3