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

• ChemBase编号: 849429
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C27H26N6O/c1-19-7-9-24(10-8-19)33-17-23(26(30-33)22-6-4-5-20(2)15-22)16-32(3)18-25-29-27(31-34-25)21-11-13-28-14-12-21/h4-15,17H,16,18H2,1-3H3
• InChIKey: CYSBKPVORRXZAI-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}){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 极化性: 53.08459 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.384763
• LogD (pH = 7.4): 5.66361
• Log P: 5.7774005
• 摩尔折射率: 145.6189 cm^3

Provided by Chembridge

• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.52