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

• ChemBase编号: 333166
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C22H28N4O3/c1-6-15-7-8-18(23-11-15)14-26(2)13-17-12-24-25-21(17)16-9-19(27-3)22(29-5)20(10-16)28-4/h7-12H,6,13-14H2,1-5H3,(H,24,25)
• InChIKey: FNRQWIDQJBDBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5928351
• LogD (pH = 7.4): 3.099638
• Log P: 3.3251512
• 摩尔折射率: 114.0176 cm^3
• 极化性: 44.991814 Å^3
• 极化表面积: 72.5 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.75
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5