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

• ChemBase编号: 501802
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c(NC(=O)C)ccs1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1sccc1NC(=O)C)C)CC
• InChI: InChI=1S/C16H22N4O2S/c1-5-12(6-2)20-14(9-10(3)19-20)18-16(22)15-13(7-8-23-15)17-11(4)21/h7-9,12H,5-6H2,1-4H3,(H,17,21)(H,18,22)
• InChIKey: SZFBYNKEJPRLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]thiophene-2-carboxamide
• IUPAC传统名: 3-acetamido-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]thiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.48946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6821175
• LogD (pH = 7.4): 2.6826308
• Log P: 2.6826713
• 摩尔折射率: 104.308 cm^3
• 极化性: 34.228756 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: 2.92
• LOG S: -4.13
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6