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

• ChemBase编号: 327355
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C21H29N5O2/c1-6-25(14-19-22-20(28-23-19)12-15(2)3)13-18-16(4)24(5)26(21(18)27)17-10-8-7-9-11-17/h7-11,15H,6,12-14H2,1-5H3
• InChIKey: OKFXVDOAXBOMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.754398
• LogD (pH = 7.4): 3.2094188
• Log P: 3.2197962
• 摩尔折射率: 111.9806 cm^3
• 极化性: 41.778297 Å^3
• 极化表面积: 65.71 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: 0
• Log P: 1.36
• LOG S: -3.16
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 8