N-{2-methyl-1-oxo-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 713844
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)N1CCCC(C1)c1[nH]ncc1)(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-17(2,19-15(22)14-6-4-10-24-14)16(23)21-9-3-5-12(11-21)13-7-8-18-20-13/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: YNWCJCWADCCYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-oxo-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-oxo-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-{1,1-dimethyl-2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.481592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5391843
• LogD (pH = 7.4): 1.5393414
• Log P: 1.5393438
• 摩尔折射率: 94.1591 cm^3
• 极化性: 35.33058 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4