2-{4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 846864
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: N1(C(=O)CN(C(=O)CCc2n(cnn2)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H18N6O2/c1-21-12-19-20-15(21)6-7-16(24)22-8-9-23(17(25)11-22)14-5-3-2-4-13(14)10-18/h2-5,12H,6-9,11H2,1H3
• InChIKey: NJYWPUFXPCKYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.270758
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8329142
• LogD (pH = 7.4): -0.83274245
• Log P: -0.8327403
• 摩尔折射率: 92.3057 cm^3
• 极化性: 34.066994 Å^3
• 极化表面积: 95.12 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: 0
• Log P: -0.43
• LOG S: -2.88
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 4