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

• ChemBase编号: 404023
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC)CCn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-5-24(9-10-25-8-6-7-22-25)14-16-13-21-23-19(16)15-11-17(26-2)20(28-4)18(12-15)27-3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H,21,23)
• InChIKey: HVQVOQNXBVQEJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6399764
• LogD (pH = 7.4): 1.0736302
• Log P: 2.3652773
• 摩尔折射率: 120.1829 cm^3
• 极化性: 42.690884 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.41
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 6