4-[({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 355970
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H34N4O/c1-3-28-16-18(13-23(28)29)14-25-15-22-17-27(2)26-24(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h9-12,17-19,25H,3-8,13-16H2,1-2H3
• InChIKey: KIWUQJIWVDHJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}amino)methyl]-1-ethylpyrrolidin-2-one
• 别名: 4-[({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39677617
• LogD (pH = 7.4): 1.3105356
• Log P: 3.5968223
• 摩尔折射率: 129.1086 cm^3
• 极化性: 46.856155 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6