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

• ChemBase编号: 439629
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C23H24N4O2/c1-17-13-22(29-25-17)16-26(2)14-19-15-27(3)24-23(19)18-9-11-21(12-10-18)28-20-7-5-4-6-8-20/h4-13,15H,14,16H2,1-3H3
• InChIKey: CZTIAOZPMDODOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-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): 2.0618985
• LogD (pH = 7.4): 3.68329
• Log P: 4.0162554
• 摩尔折射率: 125.0327 cm^3
• 极化性: 44.573254 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.27
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7