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

• ChemBase编号: 526512
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(C(=O)NCc2[nH]nc(c2)C)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-9-6-11(20-19-9)8-17-13(21)12-7-10(2)23-14(12)18-15(22)16(3,4)5/h6-7H,8H2,1-5H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: WZYAIDWGNPCOQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.364529
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4059494
• LogD (pH = 7.4): 3.4066737
• Log P: 3.4071362
• 摩尔折射率: 92.6895 cm^3
• 极化性: 34.050472 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.65
• LOG S: -3.9
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5