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

• ChemBase编号: 478979
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2ccccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O/c33-26(17-21-7-3-1-4-8-21)29-25-11-14-27-32(25)24-12-15-30(16-13-24)19-22-18-28-31(20-22)23-9-5-2-6-10-23/h1-11,14,18,20,24H,12-13,15-17,19H2,(H,29,33)
• InChIKey: FITGARLEXVDIMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9657916
• LogD (pH = 7.4): 2.7257888
• Log P: 3.3995447
• 摩尔折射率: 142.225 cm^3
• 极化性: 50.059612 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.85
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7