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

• ChemBase编号: 561432
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C20H19N5O2/c1-15-6-8-16(9-7-15)24-11-10-23(12-19(24)26)20(27)17-4-2-3-5-18(17)25-14-21-13-22-25/h2-9,13-14H,10-12H2,1H3
• InChIKey: JPICROKTQRQYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294918
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7886884
• LogD (pH = 7.4): 1.7887836
• Log P: 1.7887849
• 摩尔折射率: 103.0156 cm^3
• 极化性: 38.55269 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: 0.73
• LOG S: -2.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3