5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-methylpropanamido)benzamide

• ChemBase编号: 431818
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C16H22N6O2S/c1-10(2)14(23)18-13-6-5-11(3)9-12(13)15(24)17-7-8-25-16-19-20-21-22(16)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,24)(H,18,23)
• InChIKey: UDLDRVJRORQQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-methylpropanamido)benzamide
• IUPAC传统名: 5-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-methylpropanamido)benzamide
• 别名: 2-(isobutyrylamino)-5-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.728941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9261844
• LogD (pH = 7.4): 2.9261825
• Log P: 2.9261847
• 摩尔折射率: 113.1397 cm^3
• 极化性: 36.721825 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.63
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7