4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 864954
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)CN(C(=O)CCc2nc([nH]n2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-3-5-14(6-4-12)22-10-9-21(11-17(22)24)16(23)8-7-15-18-13(2)19-20-15/h3-6H,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: SBIJDEZPLDCFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0125707
• LogD (pH = 7.4): 1.0055956
• Log P: 1.0133673
• 摩尔折射率: 91.0435 cm^3
• 极化性: 33.96778 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.04
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4