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

• ChemBase编号: 636243
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C17H24N4O2S/c1-11-7-13(14(24-11)19-16(23)17(2,3)4)15(22)20(5)9-12-8-18-21(6)10-12/h7-8,10H,9H2,1-6H3,(H,19,23)
• InChIKey: JIPYOUGJMFYFDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.359527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7030308
• LogD (pH = 7.4): 3.7026632
• Log P: 3.703117
• 摩尔折射率: 108.3332 cm^3
• 极化性: 35.882126 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5