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

• ChemBase编号: 559833
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)C(C1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(C)N(CC1=O)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H21N5O3/c1-13-9-22(14-5-3-4-6-15(14)25-2)17(24)10-21(13)16(23)7-8-20-12-18-11-19-20/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: PEFKQPWJVZDZLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24478
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0665211
• LogD (pH = 7.4): -0.066281185
• Log P: -0.066278115
• 摩尔折射率: 102.9259 cm^3
• 极化性: 34.82761 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.05
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5