N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 429287
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n1c(n[nH]c1CC(=O)N(Cc1cscc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4OS/c1-20(10-12-7-8-22-11-12)15(21)9-14-17-16(19-18-14)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18,19)
• InChIKey: HSIZUVPJMIQWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(5-phenyl-2H-1,2,4-triazol-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.377472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1754026
• LogD (pH = 7.4): 3.1337678
• Log P: 3.1759732
• 摩尔折射率: 98.4494 cm^3
• 极化性: 33.34139 Å^3
• 极化表面积: 61.88 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: 2.44
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5