N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(1H-pyrazol-5-ylmethyl)propanamide

• ChemBase编号: 847710
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)N(Cc2[nH]ncc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccn[nH]1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-29(18-22-13-16-26-28-22)24(31)12-15-25(14-11-23(30)27-25)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,13,16H,11-12,14-15,17-18H2,1H3,(H,26,28)(H,27,30)
• InChIKey: ASBLVQIFNHKBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(1H-pyrazol-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(2H-pyrazol-3-ylmethyl)propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.955768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6568656
• LogD (pH = 7.4): 2.6570082
• Log P: 2.6570113
• 摩尔折射率: 121.6536 cm^3
• 极化性: 47.78983 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8