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

• ChemBase编号: 623204
• 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)CCn2ncnc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H21N5O2/c1-13-7-14(2)9-15(8-13)22-6-5-20(10-17(22)24)16(23)3-4-21-12-18-11-19-21/h7-9,11-12H,3-6,10H2,1-2H3
• InChIKey: POGFFOGKHXLTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.302312
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7014179
• LogD (pH = 7.4): 0.70165783
• Log P: 0.70166093
• 摩尔折射率: 102.1263 cm^3
• 极化性: 33.97061 Å^3

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.1