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

• ChemBase编号: 821662
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2ccccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H30N6O/c1-18(2)14-23(30)26-22-8-11-24-29(22)21-9-12-27(13-10-21)16-19-15-25-28(17-19)20-6-4-3-5-7-20/h3-8,11,15,17-18,21H,9-10,12-14,16H2,1-2H3,(H,26,30)
• InChIKey: YMSCBALECVDQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5634685
• LogD (pH = 7.4): 2.3234806
• Log P: 2.9973285
• 摩尔折射率: 131.2796 cm^3
• 极化性: 45.981205 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: 3.04
• LOG S: -6.14
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6