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

• ChemBase编号: 352624
• 分子式: C27H25N5O2
• 平均质量: 451.5197
• 单一同位素质量: 451.20082507
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C27H25N5O2/c1-31(19-25-28-29-27(34-25)21-9-5-3-6-10-21)17-22-18-32(2)30-26(22)20-13-15-24(16-14-20)33-23-11-7-4-8-12-23/h3-16,18H,17,19H2,1-2H3
• InChIKey: FKTHKDKYTHPHGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1525257
• LogD (pH = 7.4): 4.528825
• Log P: 4.679715
• 摩尔折射率: 154.4759 cm^3
• 极化性: 52.242523 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8