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

• ChemBase编号: 595444
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N2C(=O)CCC2)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(N1CCCC1=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H31N5O3/c1-18(28-15-5-8-23(28)31)24(32)27-16-12-20(13-17-27)29-21(11-14-25-29)26-22(30)10-9-19-6-3-2-4-7-19/h2-4,6-7,11,14,18,20H,5,8-10,12-13,15-17H2,1H3,(H,26,30)
• InChIKey: ICHCDGCMTJLBSA-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)-3-phenylpropanamide
• IUPAC传统名: N-(2-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-(1-{1-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1748016
• LogD (pH = 7.4): 1.174875
• Log P: 1.1748762
• 摩尔折射率: 133.2123 cm^3
• 极化性: 46.529037 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 1.19
• LOG S: -5.18
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7