3-methyl-N-(1-{1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 822580
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C24H34N4O2/c1-17(2)15-19-5-7-20(8-6-19)24(30)27-13-10-21(11-14-27)28-22(9-12-25-28)26-23(29)16-18(3)4/h5-9,12,17-18,21H,10-11,13-16H2,1-4H3,(H,26,29)
• InChIKey: JSERVLIENLXVFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9576087
• LogD (pH = 7.4): 3.9576824
• Log P: 3.9576836
• 摩尔折射率: 132.0388 cm^3
• 极化性: 45.734665 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -7.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5