(2-methoxyethyl)[(4-methylphenyl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 673111
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(nccc1)c1cc(CN(Cc2ccc(cc2)C)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H25N3O/c1-18-7-9-19(10-8-18)16-23(13-14-25-2)17-20-5-3-6-21(15-20)24-12-4-11-22-24/h3-12,15H,13-14,16-17H2,1-2H3
• InChIKey: IPUIEZFKXCRETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)[3-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1282028
• LogD (pH = 7.4): 2.816273
• Log P: 4.19138
• 摩尔折射率: 103.6597 cm^3
• 极化性: 40.241753 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.35
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8