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

• ChemBase编号: 827575
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(nccc1)c1c(CN(Cc2nc(c[nH]2)C)C)cccc1
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C16H19N5/c1-13-10-17-16(19-13)12-20(2)11-14-6-3-4-7-15(14)21-9-5-8-18-21/h3-10H,11-12H2,1-2H3,(H,17,19)
• InChIKey: WGLQARAQAJOLCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33900967
• LogD (pH = 7.4): 1.6659344
• Log P: 1.8110008
• 摩尔折射率: 84.4483 cm^3
• 极化性: 32.645046 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.72
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5