methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 656651
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(n(ccn1)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H19N5/c1-19(13-16-17-8-10-20(16)2)12-14-5-3-6-15(11-14)21-9-4-7-18-21/h3-11H,12-13H2,1-2H3
• InChIKey: PRWOTEYZEWMQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[3-(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): 0.44568872
• LogD (pH = 7.4): 1.7411885
• Log P: 1.9033067
• 摩尔折射率: 84.7535 cm^3
• 极化性: 32.63895 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: 1.84
• LOG S: -1.82
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5