ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 852492
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(Cc1nccn1c1ccc(cc1)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H25N5O/c1-4-22(13-16-12-21-23(5-2)14-16)15-19-20-10-11-24(19)17-6-8-18(25-3)9-7-17/h6-12,14H,4-5,13,15H2,1-3H3
• InChIKey: UJDUWIPGSKWBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl]{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4376413
• LogD (pH = 7.4): 2.4045103
• Log P: 2.4592514
• 摩尔折射率: 121.3525 cm^3
• 极化性: 38.828293 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.97
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8