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

• ChemBase编号: 828985
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-17(15(3)25-20-13)11-21(4)12-18-14(2)22(5)23(19(18)24)16-9-7-6-8-10-16/h6-10H,11-12H2,1-5H3
• InChIKey: JXUSLEFGQPJIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[[(3,5-dimethylisoxazol-4-yl)methyl](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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52171355
• LogD (pH = 7.4): 1.1125855
• Log P: 1.4624478
• 摩尔折射率: 100.0712 cm^3
• 极化性: 37.045692 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.94
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 5