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

• ChemBase编号: 596964
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H17N5OS2/c1-11-17-16(20-19-11)24-10-14(22)21(2)8-13-9-23-15(18-13)12-6-4-3-5-7-12/h3-7,9H,8,10H2,1-2H3,(H,17,19,20)
• InChIKey: VMUMKIKIOJMJLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8739185
• LogD (pH = 7.4): 2.825665
• Log P: 2.8746953
• 摩尔折射率: 108.0243 cm^3
• 极化性: 37.31741 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6