2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenylthiophen-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 829997
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c2nc(nn2CCO)CC(=O)N)c(c(sc1)C)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1c1csc(c1c1ccccc1)C)CC(=O)N
• InChI: InChI=1S/C17H18N4O2S/c1-11-16(12-5-3-2-4-6-12)13(10-24-11)17-19-15(9-14(18)23)20-21(17)7-8-22/h2-6,10,22H,7-9H2,1H3,(H2,18,23)
• InChIKey: HKORBNNNTYNKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenylthiophen-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenyl-3-thienyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.288007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6529458
• LogD (pH = 7.4): 2.6529582
• Log P: 2.6529584
• 摩尔折射率: 115.6184 cm^3
• 极化性: 37.001167 Å^3
• 极化表面积: 94.03 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.97
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6