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

• ChemBase编号: 622182
• 分子式: C28H27N5O
• 平均质量: 449.54688
• 单一同位素质量: 449.22156051
• SMILES: n1(nc(c(c1)CN(Cc1oc(nn1)c1ccccc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C28H27N5O/c1-20-14-15-21(2)25(16-20)33-18-24(27(31-33)22-10-6-4-7-11-22)17-32(3)19-26-29-30-28(34-26)23-12-8-5-9-13-23/h4-16,18H,17,19H2,1-3H3
• InChIKey: KASXDXIMYCUMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-methyl-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): 4.3759
• LogD (pH = 7.4): 5.724834
• Log P: 5.864229
• 摩尔折射率: 147.7758 cm^3
• 极化性: 54.020042 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.53
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7