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

• ChemBase编号: 473902
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: n1c(scc1CC(=O)NCc1n[nH]c(c1)c1ccccc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C17H18N4OS2/c1-2-23-17-19-14(11-24-17)9-16(22)18-10-13-8-15(21-20-13)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,18,22)(H,20,21)
• InChIKey: QGIWKYYLPJXGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.513272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3151572
• LogD (pH = 7.4): 3.3151898
• Log P: 3.3152232
• 摩尔折射率: 98.7424 cm^3
• 极化性: 38.928677 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7