5-acetyl-N-{1-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H-pyrazol-4-yl}thiophene-2-carboxamide

• ChemBase编号: 417167
• 分子式: C23H22N4O3S
• 平均质量: 434.51078
• 单一同位素质量: 434.14126158
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)N2CC=C(CC2)c2ccccc2)ccc1C(=O)C
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H22N4O3S/c1-16(28)20-7-8-21(31-20)23(30)25-19-13-24-27(14-19)15-22(29)26-11-9-18(10-12-26)17-5-3-2-4-6-17/h2-9,13-14H,10-12,15H2,1H3,(H,25,30)
• InChIKey: GAUBLJYWYJJZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H-pyrazol-4-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyrazol-4-yl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{1-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-1H-pyrazol-4-yl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.92079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3745852
• LogD (pH = 7.4): 2.3745897
• Log P: 2.3746023
• 摩尔折射率: 132.7535 cm^3
• 极化性: 44.987537 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.73
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6