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

• ChemBase编号: 674283
• 分子式: C22H20FN5O3
• 平均质量: 421.4243032
• 单一同位素质量: 421.15501775
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1ccc(cc1)F)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H20FN5O3/c1-27(12-15-11-24-28(13-15)19-9-7-18(23)8-10-19)14-20-25-21(26-31-20)16-3-5-17(6-4-16)22(29)30-2/h3-11,13H,12,14H2,1-2H3
• InChIKey: IJNFBWLRYGRWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-(5-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(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): 3.3658412
• LogD (pH = 7.4): 4.141487
• Log P: 4.1699266
• 摩尔折射率: 125.1709 cm^3
• 极化性: 43.52262 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: 3.57
• LOG S: -4.43
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7