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

• ChemBase编号: 585763
• 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(c2n(ncc2)C)CC)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-7-13(14-8-9-19-22(14)6)20-15(23)12-10-11(2)25-16(12)21-17(24)18(3,4)5/h8-10,13H,7H2,1-6H3,(H,20,23)(H,21,24)
• InChIKey: IUVQYDYUEVYCQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.363941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3384314
• LogD (pH = 7.4): 4.33809
• Log P: 4.3385396
• 摩尔折射率: 112.2568 cm^3
• 极化性: 37.716427 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 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: 6