2-phenyl-N-(1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 603883
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O/c33-25(17-20-7-3-1-4-8-20)29-24-11-14-28-32(24)23-12-15-31(16-13-23)19-22-18-27-30-26(22)21-9-5-2-6-10-21/h1-11,14,18,23H,12-13,15-17,19H2,(H,27,30)(H,29,33)
• InChIKey: DXRAMNYLSVCOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-phenyl-N-(2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: 2-phenyl-N-(1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.374144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6899595
• LogD (pH = 7.4): 2.4190345
• Log P: 3.650986
• 摩尔折射率: 142.3149 cm^3
• 极化性: 50.751526 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.91
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7