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

• ChemBase编号: 536506
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1c[nH]nc1c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H23N5/c1-3-26-12-11-22-20(26)15-25(2)14-17-13-23-24-21(17)19-10-6-8-16-7-4-5-9-18(16)19/h4-13H,3,14-15H2,1-2H3,(H,23,24)
• InChIKey: HWMKQARJWRUGBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2868009
• LogD (pH = 7.4): 3.4051208
• Log P: 3.5010326
• 摩尔折射率: 106.0422 cm^3
• 极化性: 42.781853 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.73
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5