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

• ChemBase编号: 368114
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(nccc1)c1ccc(CN(Cc2ccc(cc2)C)CCOC)cc1
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H25N3O/c1-18-4-6-19(7-5-18)16-23(14-15-25-2)17-20-8-10-21(11-9-20)24-13-3-12-22-24/h3-13H,14-17H2,1-2H3
• InChIKey: KQQUBJWGEFTVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)[4-(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): 1.2513338
• LogD (pH = 7.4): 2.9866989
• Log P: 4.19138
• 摩尔折射率: 103.6597 cm^3
• 极化性: 40.241474 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