{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 785862
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(nccc1)c1ccc(CN(Cc2ccc(n3cncc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1ccnc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N5/c1-24(15-18-3-7-20(8-4-18)25-14-12-22-17-25)16-19-5-9-21(10-6-19)26-13-2-11-23-26/h2-14,17H,15-16H2,1H3
• InChIKey: DVNJXZIOWLDESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07913503
• LogD (pH = 7.4): 2.0013366
• Log P: 3.4880986
• 摩尔折射率: 115.5234 cm^3
• 极化性: 41.208065 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.69
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6