2-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 465616
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C16H17N5OS2/c1-11-19-13(12-6-4-3-5-7-12)14(24-11)15(22)17-8-9-23-16-20-18-10-21(16)2/h3-7,10H,8-9H2,1-2H3,(H,17,22)
• InChIKey: DORYBOGXLDDVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: 2-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.251559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9940426
• LogD (pH = 7.4): 1.9941899
• Log P: 1.9941918
• 摩尔折射率: 98.8226 cm^3
• 极化性: 37.713737 Å^3
• 极化表面积: 72.7 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: 1.47
• LOG S: -3.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6