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

• ChemBase编号: 848298
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1ccncc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-10-22-7-6-15(14)12-25(2)13-17-11-23-24-20(17)16-8-18(26-3)21(28-5)19(9-16)27-4/h6-11H,12-13H2,1-5H3,(H,23,24)
• InChIKey: AKKUVDBCDLPNBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11827635
• LogD (pH = 7.4): 1.8954406
• Log P: 2.7991107
• 摩尔折射率: 109.9388 cm^3
• 极化性: 43.14797 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.14
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5