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

• ChemBase编号: 539632
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(nc(c(c1)CN(Cc1nonc1C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C23H25N5O/c1-16-10-11-17(2)22(12-16)28-14-20(23(24-28)19-8-6-5-7-9-19)13-27(4)15-21-18(3)25-29-26-21/h5-12,14H,13,15H2,1-4H3
• InChIKey: DEPRGALXJWPWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5284102
• LogD (pH = 7.4): 4.5327864
• Log P: 4.58654
• 摩尔折射率: 116.8615 cm^3
• 极化性: 45.439266 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: 4.83
• LOG S: -4.53
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6