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

• ChemBase编号: 319590
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: n1c(scc1CC(=O)N(Cc1n[nH]c(c1)COC)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1n[nH]c(c1)COC)C
• InChI: InChI=1S/C14H20N4O2S2/c1-4-21-14-15-12(9-22-14)6-13(19)18(2)7-10-5-11(8-20-3)17-16-10/h5,9H,4,6-8H2,1-3H3,(H,16,17)
• InChIKey: HHJDIUREUMBQKM-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}-N-methylacetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.776047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7673955
• LogD (pH = 7.4): 1.7674322
• Log P: 1.7674507
• 摩尔折射率: 90.07 cm^3
• 极化性: 34.262737 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8