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

• ChemBase编号: 760979
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H19N5O3/c1-28-15-8-6-14(7-9-15)25-11-10-24(12-18(25)26)20(27)17-5-3-2-4-16(17)19-21-13-22-23-19/h2-9,13H,10-12H2,1H3,(H,21,22,23)
• InChIKey: MATVVJYZHSBFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6970564
• LogD (pH = 7.4): 1.6814761
• Log P: 1.6972986
• 摩尔折射率: 115.1744 cm^3
• 极化性: 39.324352 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4