N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 513162
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: n1(c(nnc1)SCCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C20H26N6O2S/c1-25-15-23-24-20(25)29-13-10-21-18(27)14-17-19(28)22-9-12-26(17)11-5-8-16-6-3-2-4-7-16/h2-8,15,17H,9-14H2,1H3,(H,21,27)(H,22,28)/b8-5+
• InChIKey: NLNRUXUGJSPETC-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.876901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10324357
• LogD (pH = 7.4): 0.5696312
• Log P: 0.5906928
• 摩尔折射率: 117.5941 cm^3
• 极化性: 44.0065 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.04
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 9