2-(methylsulfanyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 789966
• 分子式: C13H12N6OS2
• 平均质量: 332.40398
• 单一同位素质量: 332.05140103
• SMILES: n1(c(nnn1)CNC(=O)c1nc(sc1)SC)c1ccccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H12N6OS2/c1-21-13-15-10(8-22-13)12(20)14-7-11-16-17-18-19(11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,20)
• InChIKey: SHKDKSOAQSSODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.985814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2397363
• LogD (pH = 7.4): 2.2397363
• Log P: 2.2397363
• 摩尔折射率: 87.9762 cm^3
• 极化性: 32.688038 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.12
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5