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

• ChemBase编号: 458744
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)Cc1ccno1
• InChI: InChI=1S/C23H24N4O/c1-17-7-9-21(10-8-17)27-15-20(14-26(3)16-22-11-12-24-28-22)23(25-27)19-6-4-5-18(2)13-19/h4-13,15H,14,16H2,1-3H3
• InChIKey: NXLFUCVIUDWXSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.156563
• LogD (pH = 7.4): 4.758994
• Log P: 5.0693994
• 摩尔折射率: 113.7411 cm^3
• 极化性: 44.576027 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.97
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6