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

• ChemBase编号: 507848
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C16H19N5/c1-13-15(18-12-17-13)11-20(2)10-14-6-3-4-7-16(14)21-9-5-8-19-21/h3-9,12H,10-11H2,1-2H3,(H,17,18)
• InChIKey: AZGRGGOXSTWGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[2-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl]{[2-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.055664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69004536
• LogD (pH = 7.4): 1.0714748
• Log P: 1.6578355
• 摩尔折射率: 84.9988 cm^3
• 极化性: 32.644352 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.85
• LOG S: -1.82
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5