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

• ChemBase编号: 618842
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1nonc1C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1nonc1C)C)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-16-21(25-29-24-16)15-26(2)13-18-14-27(19-9-5-4-6-10-19)23-22(18)17-8-7-11-20(12-17)28-3/h4-12,14H,13,15H2,1-3H3
• InChIKey: JPSUJAIHHOVOQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.344055
• LogD (pH = 7.4): 3.3482924
• Log P: 3.402026
• 摩尔折射率: 113.2423 cm^3
• 极化性: 44.402866 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.44
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6