methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 592016
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]cc1C)CN(Cc1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H21N5/c1-14-10-18-17(20-14)13-21(2)11-15-5-3-6-16(9-15)12-22-8-4-7-19-22/h3-10H,11-13H2,1-2H3,(H,18,20)
• InChIKey: GWLMFXWVOKTIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-[3-(1H-pyrazol-1-ylmethyl)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): 0.50611985
• LogD (pH = 7.4): 1.7597731
• Log P: 1.8775154
• 摩尔折射率: 99.6026 cm^3
• 极化性: 33.71645 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.72
• LOG S: -1.81
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6