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

• ChemBase编号: 756623
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C18H23N5/c1-4-18-20-14(2)17(21-18)13-22(3)12-15-6-8-16(9-7-15)23-11-5-10-19-23/h5-11H,4,12-13H2,1-3H3,(H,20,21)
• InChIKey: AZBOWVBUFVZHSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11756325
• LogD (pH = 7.4): 1.8857555
• Log P: 2.481436
• 摩尔折射率: 94.0664 cm^3
• 极化性: 36.25397 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: 2.64
• LOG S: -2.71
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6