1-(4-butylpiperazin-1-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 765135
• 分子式: C13H23N5OS
• 平均质量: 297.41962
• 单一同位素质量: 297.16233138
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C13H23N5OS/c1-3-4-5-17-6-8-18(9-7-17)12(19)10-20-13-14-11(2)15-16-13/h3-10H2,1-2H3,(H,14,15,16)
• InChIKey: BMZIZNUYOREGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-butylpiperazin-1-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-butylpiperazin-1-yl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-butyl-4-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperazine

理论计算性质

JChem

• Acid pKa: 8.350378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36763412
• LogD (pH = 7.4): 1.1370158
• Log P: 1.1965725
• 摩尔折射率: 83.5476 cm^3
• 极化性: 31.52614 Å^3
• 极化表面积: 65.12 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: 2.4
• LOG S: -3.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6