2-(2,2-dimethylpropanamido)-5-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]thiophene-3-carboxamide

• ChemBase编号: 850198
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(c(cc(s1)C)C(=O)NCCCc1nnn[nH]1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)NCCCc1nnn[nH]1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H22N6O2S/c1-9-8-10(13(24-9)17-14(23)15(2,3)4)12(22)16-7-5-6-11-18-20-21-19-11/h8H,5-7H2,1-4H3,(H,16,22)(H,17,23)(H,18,19,20,21)
• InChIKey: MRQROUZAFVKYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-[3-(1H-tetrazol-5-yl)propyl]thiophene-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.87

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.444308
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9204085
• LogD (pH = 7.4): 1.3127793
• Log P: 2.9062111
• 摩尔折射率: 95.5751 cm^3
• 极化性: 34.29598 Å^3
• 极化表面积: 112.66 Å^2