N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 366465
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C20H26N6O2S/c1-15-23-20(25-24-15)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/h2-8,17H,9-14H2,1H3,(H,21,27)(H,22,28)(H,23,24,25)/b8-5+
• InChIKey: IHDMQDRUWWYZIP-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-{2-[(5-methyl-2H-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-[(3-methyl-1H-1,2,4-triazol-5-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: 8.359948
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1015949
• LogD (pH = 7.4): 1.7310026
• Log P: 1.7961261
• 摩尔折射率: 117.0123 cm^3
• 极化性: 43.99638 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: 2.69
• LOG S: -2.99
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 9