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

• ChemBase编号: 777392
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)c2ccccc2)C)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H23N5O/c1-16-12-17(2)27(24-16)20-11-7-8-18(13-20)14-26(3)15-21-23-22(25-28-21)19-9-5-4-6-10-19/h4-13H,14-15H2,1-3H3
• InChIKey: GCVKQASQNOSVMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6162224
• LogD (pH = 7.4): 4.110845
• Log P: 4.3247395
• 摩尔折射率: 122.6704 cm^3
• 极化性: 42.979614 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: 3.79
• LOG S: -4.52
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6