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

• ChemBase编号: 828425
• 分子式: C19H16ClN5O2
• 平均质量: 381.81564
• 单一同位素质量: 381.09925246
• SMILES: N1(C(=O)CN(C(=O)c2cc(n3cnnc3)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H16ClN5O2/c20-15-4-2-6-17(10-15)25-8-7-23(11-18(25)26)19(27)14-3-1-5-16(9-14)24-12-21-22-13-24/h1-6,9-10,12-13H,7-8,11H2
• InChIKey: CPCOPGHWNXHIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288619
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2826862
• LogD (pH = 7.4): 1.2828203
• Log P: 1.2828221
• 摩尔折射率: 113.408 cm^3
• 极化性: 38.686615 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3