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

• ChemBase编号: 474782
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: n1(c(nnc1)SCC(=O)N(Cc1nc(sc1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CSc1nncn1C
• InChI: InChI=1S/C16H17N5OS2/c1-20(14(22)10-24-16-19-17-11-21(16)2)8-13-9-23-15(18-13)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: RLNOPZBBMIGLLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.711287
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7268025
• LogD (pH = 7.4): 1.7270314
• Log P: 1.7270343
• 摩尔折射率: 108.6061 cm^3
• 极化性: 37.3274 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.49
• LOG S: -3.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6