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

• ChemBase编号: 747844
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-16-9-10-19(11-17(16)2)23-20(13-24-25-23)14-27(3)15-21-12-22(28-26-21)18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,24,25)
• InChIKey: CNYDDKXEKIRMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3300533
• LogD (pH = 7.4): 4.810209
• Log P: 5.016462
• 摩尔折射率: 113.6808 cm^3
• 极化性: 45.294815 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.67
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6