2-(2-phenyl-1,3-thiazol-4-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 630855
• 分子式: C13H12N6OS
• 平均质量: 300.33898
• 单一同位素质量: 300.07933003
• SMILES: n1c(scc1CC(=O)NCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H12N6OS/c20-12(14-7-11-16-18-19-17-11)6-10-8-21-13(15-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,20)(H,16,17,18,19)
• InChIKey: YCVNQBVEJBLCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.1139746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.050700113
• LogD (pH = 7.4): -0.45231387
• Log P: 1.1505703
• 摩尔折射率: 90.2227 cm^3
• 极化性: 29.811407 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.67
• LOG S: -1.96
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5