[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine

• ChemBase编号: 778625
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1([nH]c(nc1C)CC)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1[nH]c(nc1C)CC)CC#Cc1ccccc1
• InChI: InChI=1S/C19H25N3/c1-4-13-22(14-9-12-17-10-7-6-8-11-17)15-18-16(3)20-19(5-2)21-18/h6-8,10-11H,4-5,13-15H2,1-3H3,(H,20,21)
• InChIKey: WMRUPTXJWCTDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-phenyl-N-propylprop-2-yn-1-amine

理论计算性质

JChem

• Acid pKa: 14.462737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0783165
• LogD (pH = 7.4): 3.3615346
• Log P: 3.748792
• 摩尔折射率: 90.6092 cm^3
• 极化性: 35.455723 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.42
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 8