2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

• ChemBase编号: 769450
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: n1c(scc1CC(=O)NCc1n[nH]c(c1)COC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1n[nH]c(c1)COC
• InChI: InChI=1S/C13H18N4O2S2/c1-3-20-13-15-11(8-21-13)5-12(18)14-6-9-4-10(7-19-2)17-16-9/h4,8H,3,5-7H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: GJVNBPBEUCKWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.765538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.543719
• LogD (pH = 7.4): 1.5437558
• Log P: 1.5437746
• 摩尔折射率: 85.1733 cm^3
• 极化性: 32.432083 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.11
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8