{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 852982
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCc1nc(no1)c1cnccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCc1onc(n1)c1cccnc1)c1ccc(cc1)C
• InChI: InChI=1S/C27H26N6O/c1-19-8-10-24(11-9-19)33-18-23(26(31-33)21-6-3-5-20(2)15-21)17-29-14-12-25-30-27(32-34-25)22-7-4-13-28-16-22/h3-11,13,15-16,18,29H,12,14,17H2,1-2H3
• InChIKey: LXACQPOLWWPRBY-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}({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4198735
• LogD (pH = 7.4): 3.9434671
• Log P: 5.560225
• 摩尔折射率: 145.0236 cm^3
• 极化性: 53.004936 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.59
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 8