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

• ChemBase编号: 718012
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(C(=O)NC(CCn2nccc2)C)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: CC(NC(=O)c1cc(sc1NC(=O)C(C)(C)C)C)CCn1cccn1
• InChI: InChI=1S/C18H26N4O2S/c1-12(7-10-22-9-6-8-19-22)20-15(23)14-11-13(2)25-16(14)21-17(24)18(3,4)5/h6,8-9,11-12H,7,10H2,1-5H3,(H,20,23)(H,21,24)
• InChIKey: RSQMUYBLXMJLOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.364983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0330815
• LogD (pH = 7.4): 4.0327744
• Log P: 4.0332236
• 摩尔折射率: 112.1971 cm^3
• 极化性: 37.79765 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7