N-(1-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 327742
• 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)CCN2C(=O)CCC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCN1CCCC1=O)CCCc1ccccc1
• InChI: InChI=1S/C25H33N5O3/c31-23(9-4-8-20-6-2-1-3-7-20)27-22-11-15-26-30(22)21-12-17-29(18-13-21)25(33)14-19-28-16-5-10-24(28)32/h1-3,6-7,11,15,21H,4-5,8-10,12-14,16-19H2,(H,27,31)
• InChIKey: OFSYIKIHOFDGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[3-(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): 1.2876185
• LogD (pH = 7.4): 1.2876922
• Log P: 1.2876934
• 摩尔折射率: 138.0188 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.04
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 9