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

• ChemBase编号: 634137
• 分子式: C28H27N5O
• 平均质量: 449.54688
• 单一同位素质量: 449.22156051
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C28H27N5O/c1-20-12-14-25(15-13-20)33-18-24(27(31-33)23-11-7-8-21(2)16-23)17-32(3)19-26-29-30-28(34-26)22-9-5-4-6-10-22/h4-16,18H,17,19H2,1-3H3
• InChIKey: XTNMLBCHOYORIR-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})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 4.375711
• LogD (pH = 7.4): 5.7247796
• Log P: 5.864229
• 摩尔折射率: 147.7758 cm^3
• 极化性: 54.01889 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: -6.87
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7