[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 446946
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1nccn1CC)C
• InChI: InChI=1S/C20H27N5O3/c1-6-25-8-7-21-18(25)13-24(2)12-15-11-22-23-19(15)14-9-16(26-3)20(28-5)17(10-14)27-4/h7-11H,6,12-13H2,1-5H3,(H,22,23)
• InChIKey: RGSFBZREGPFGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8236505
• LogD (pH = 7.4): 1.9424917
• Log P: 2.038542
• 摩尔折射率: 108.9816 cm^3
• 极化性: 42.694286 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.07
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5