N-(1-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 335241
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(c3ncc[nH]3)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C23H28N6O2/c1-23(2,3)22(31)27-19-8-11-26-29(19)16-9-14-28(15-10-16)21(30)18-7-5-4-6-17(18)20-24-12-13-25-20/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,24,25)(H,27,31)
• InChIKey: POXGQUIVUMKAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-(1-{1-[2-(1H-imidazol-2-yl)benzoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.315257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9761101
• LogD (pH = 7.4): 2.5228767
• Log P: 2.5418189
• 摩尔折射率: 141.2293 cm^3
• 极化性: 45.533722 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -6.29
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5