5-[({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 583549
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-17(2)28(16-22-12-13-23(29)26-22)15-21-14-25-27-24(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,14,17,22H,12-13,15-16H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: JHARZSYGIQJVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{[isopropyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 5-{[{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.24162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8053015
• LogD (pH = 7.4): 2.420715
• Log P: 3.9811435
• 摩尔折射率: 117.315 cm^3
• 极化性: 47.723587 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -2.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6