N-(4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 565217
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1nn(cc1c1ccc(NC(=O)C)cc1)CCc1c(ccs1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CCc1sccc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-8-10-23-17(12)7-9-21-11-16(19-20-21)14-3-5-15(6-4-14)18-13(2)22/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,22)
• InChIKey: FMCLORUDVWHDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[2-(3-methyl-2-thienyl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.910907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7304523
• LogD (pH = 7.4): 3.730453
• Log P: 3.7304533
• 摩尔折射率: 104.3547 cm^3
• 极化性: 35.612072 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5