N-(1-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 329842
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N2C(=O)CCC2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(N1CCCC1=O)C)CCCc1ccccc1
• InChI: InChI=1S/C25H33N5O3/c1-19(29-16-6-11-24(29)32)25(33)28-17-13-21(14-18-28)30-22(12-15-26-30)27-23(31)10-5-9-20-7-3-2-4-8-20/h2-4,7-8,12,15,19,21H,5-6,9-11,13-14,16-18H2,1H3,(H,27,31)
• InChIKey: MWHOUNPDJXIOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6193702
• LogD (pH = 7.4): 1.6194437
• Log P: 1.6194448
• 摩尔折射率: 137.8133 cm^3
• 极化性: 48.36689 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.47
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8