[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 791356
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(c(o1)C)CN(Cc1c(n(nc1)C)C)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H24N4O/c1-13-8-6-7-9-17(13)19-21-18(15(3)24-19)12-22(4)11-16-10-20-23(5)14(16)2/h6-10H,11-12H2,1-5H3
• InChIKey: XPDOGGMOHOUYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7578467
• LogD (pH = 7.4): 2.9402504
• Log P: 3.0276532
• 摩尔折射率: 118.7461 cm^3
• 极化性: 37.089916 Å^3
• 极化表面积: 47.09 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: 3.32
• LOG S: -3.39
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5