N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 622968
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: n1c(n[nH]c1)SCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C15H21N7OS/c1-21-5-7-22(8-6-21)14-12(3-2-4-16-14)9-17-13(23)10-24-15-18-11-19-20-15/h2-4,11H,5-10H2,1H3,(H,17,23)(H,18,19,20)
• InChIKey: BLRMDVNVIOQATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.071598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4578124
• LogD (pH = 7.4): 0.21946979
• Log P: 0.4020096
• 摩尔折射率: 97.8234 cm^3
• 极化性: 35.934036 Å^3
• 极化表面积: 90.04 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.81
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6