3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 693853
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1(nnnc1C)c1cc(C(=O)NCCc2nccs2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NCCc1nccs1
• InChI: InChI=1S/C14H14N6OS/c1-10-17-18-19-20(10)12-4-2-3-11(9-12)14(21)16-6-5-13-15-7-8-22-13/h2-4,7-9H,5-6H2,1H3,(H,16,21)
• InChIKey: CSLXIDYAUKHSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-(5-methyl-1H-tetrazol-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.087984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9011116
• LogD (pH = 7.4): 0.90149146
• Log P: 0.90149635
• 摩尔折射率: 85.2561 cm^3
• 极化性: 31.350988 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.13
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5