2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 736555
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: c1(c(cc(s1)C)C(=O)NCCSc1ncn[nH]1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1cc(sc1NC(=O)C(C)(C)C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H21N5O2S2/c1-9-7-10(12(24-9)19-13(22)15(2,3)4)11(21)16-5-6-23-14-17-8-18-20-14/h7-8H,5-6H2,1-4H3,(H,16,21)(H,19,22)(H,17,18,20)
• InChIKey: MXICCWDNCYJBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.407034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7940464
• LogD (pH = 7.4): 3.51185
• Log P: 3.7992747
• 摩尔折射率: 99.3064 cm^3
• 极化性: 36.359703 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7