1-[(3,4-dimethylphenyl)methyl]-4-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperazin-2-one

• ChemBase编号: 787737
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N5O2S/c1-4-16-20-19(22-21-16)27-12-18(26)24-8-7-23(17(25)11-24)10-15-6-5-13(2)14(3)9-15/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,20,21,22)
• InChIKey: JUKDBTXLSPKEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.757798
• LogD (pH = 7.4): 2.7024627
• Log P: 2.758565
• 摩尔折射率: 108.677 cm^3
• 极化性: 40.64934 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.33
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6