methyl 4-{5-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 337651
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)c2ccc(C(=O)OC)cc2)C)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H25N5O3/c1-16-12-17(2)29(26-16)21-7-5-6-18(13-21)14-28(3)15-22-25-23(27-32-22)19-8-10-20(11-9-19)24(30)31-4/h5-13H,14-15H2,1-4H3
• InChIKey: PKWYQXPZCMUKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-(5-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl](methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6722827
• LogD (pH = 7.4): 4.166551
• Log P: 4.3802085
• 摩尔折射率: 134.6957 cm^3
• 极化性: 47.377003 Å^3
• 极化表面积: 86.28 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: 8
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.97
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7