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

• ChemBase编号: 474574
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1cc(no1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCc1onc(c1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H28N4O/c1-17(2)24-13-23(30-28-24)15-26-14-21-16-29(22-10-8-18(3)9-11-22)27-25(21)20-7-5-6-19(4)12-20/h5-13,16-17,26H,14-15H2,1-4H3
• InChIKey: QPGBNPSQHUXFKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1852155
• LogD (pH = 7.4): 5.7657685
• Log P: 6.0612435
• 摩尔折射率: 122.2393 cm^3
• 极化性: 48.185352 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.81
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6