[(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 641206
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n(c(nc1)C)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1cnc(n1C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H21N5/c1-14-18-11-17(21(14)3)13-20(2)12-15-5-7-16(8-6-15)22-10-4-9-19-22/h4-11H,12-13H2,1-3H3
• InChIKey: DVUPTAXTKBXIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl](methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-(1,2-dimethyl-1H-imidazol-5-yl)-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): -0.35425508
• LogD (pH = 7.4): 1.3485678
• Log P: 1.8732061
• 摩尔折射率: 89.7447 cm^3
• 极化性: 34.403687 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.54
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5