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

• ChemBase编号: 721169
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)Cc1nnc(o1)C
• InChI: InChI=1S/C23H25N5O/c1-16-8-10-21(11-9-16)28-14-20(13-27(4)15-22-25-24-18(3)29-22)23(26-28)19-7-5-6-17(2)12-19/h5-12,14H,13,15H2,1-4H3
• InChIKey: SVDZNBGMTSVZAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9718046
• LogD (pH = 7.4): 3.916832
• Log P: 3.9625237
• 摩尔折射率: 117.1149 cm^3
• 极化性: 45.434124 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.09
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6