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

• ChemBase编号: 418688
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H30N4O2/c1-18(2)29(17-21-11-14-24(30)26-21)16-20-15-28(3)27-25(20)19-9-12-23(13-10-19)31-22-7-5-4-6-8-22/h4-10,12-13,15,18,21H,11,14,16-17H2,1-3H3,(H,26,30)
• InChIKey: BLNKQMHOOIWTBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.790331
• LogD (pH = 7.4): 2.4124293
• Log P: 3.9578812
• 摩尔折射率: 133.6356 cm^3
• 极化性: 48.77717 Å^3
• 极化表面积: 59.39 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: 4.19
• LOG S: -2.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7