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

• ChemBase编号: 560809
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C23H30N6O/c1-17(2)14-22(30)26-21-8-11-25-29(21)20-9-12-28(13-10-20)16-19-15-24-27-23(19)18-6-4-3-5-7-18/h3-8,11,15,17,20H,9-10,12-14,16H2,1-2H3,(H,24,27)(H,26,30)
• InChIKey: BBGQYRXGWFQZOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28766
• LogD (pH = 7.4): 2.0167093
• Log P: 3.2487698
• 摩尔折射率: 131.3695 cm^3
• 极化性: 46.66843 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: 2.88
• LOG S: -5.23
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6