2-(2,2-dimethylpropanamido)-N,5-dimethyl-N-(1H-pyrazol-5-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 759270
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)Cc1ccn[nH]1
• InChI: InChI=1S/C16H22N4O2S/c1-10-8-12(13(23-10)18-15(22)16(2,3)4)14(21)20(5)9-11-6-7-17-19-11/h6-8H,9H2,1-5H3,(H,17,19)(H,18,22)
• InChIKey: CAZYSUYBAVUJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.358293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.499291
• LogD (pH = 7.4): 3.4989862
• Log P: 3.499442
• 摩尔折射率: 92.9947 cm^3
• 极化性: 34.127846 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5