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

• ChemBase编号: 590270
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1c(C)cccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C23H23N5O3/c1-16-6-4-5-7-20(16)28-14-17(12-24-28)13-27(2)15-21-25-22(26-31-21)18-8-10-19(11-9-18)23(29)30-3/h4-12,14H,13,15H2,1-3H3
• InChIKey: ATIQSIPBZXZLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-{5-[(methyl{[1-(2-methylphenyl)-1H-pyrazol-4-yl]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): 3.718885
• LogD (pH = 7.4): 4.494339
• Log P: 4.522763
• 摩尔折射率: 129.9957 cm^3
• 极化性: 45.61647 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: 3.72
• LOG S: -4.52
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7