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

• ChemBase编号: 724178
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c([nH]nc1C)SCC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CSc1[nH]nc(n1)C)c1ccccc1C
• InChI: InChI=1S/C17H23N5OS/c1-12-6-4-5-7-15(12)21-8-9-22(13(2)10-21)16(23)11-24-17-18-14(3)19-20-17/h4-7,13H,8-11H2,1-3H3,(H,18,19,20)
• InChIKey: MPDPTXUXVUOFIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.30871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0789707
• LogD (pH = 7.4): 3.0389962
• Log P: 3.0881329
• 摩尔折射率: 99.6325 cm^3
• 极化性: 36.96372 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4