4-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 426455
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)CC
• InChI: InChI=1S/C19H25N5O3/c1-5-23(12-18-20-17(13-26-4)21-27-18)11-16-14(2)22(3)24(19(16)25)15-9-7-6-8-10-15/h6-10H,5,11-13H2,1-4H3
• InChIKey: FPVJNRHHXHKNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6236671
• LogD (pH = 7.4): 1.5675713
• Log P: 1.6130866
• 摩尔折射率: 104.6575 cm^3
• 极化性: 38.885784 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.72
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8