4-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 707450
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1(nc(c(c1)CNCC1CN(C(=O)C1)CC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCN1CC(CC1=O)CNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H30N4O/c1-4-28-16-20(13-24(28)30)14-26-15-22-17-29(23-12-18(2)10-11-19(23)3)27-25(22)21-8-6-5-7-9-21/h5-12,17,20,26H,4,13-16H2,1-3H3
• InChIKey: OBZAWCCGFWFVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)methyl]-1-ethylpyrrolidin-2-one
• 别名: 4-[({[1-(2,5-dimethylphenyl)-3-phenyl-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): 0.9692704
• LogD (pH = 7.4): 1.9052281
• Log P: 4.1666346
• 摩尔折射率: 122.4577 cm^3
• 极化性: 48.7018 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: 4.47
• LOG S: -4.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6