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

• ChemBase ID: 848298
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylpyridin-4-yl)methyl]{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: methyl[(3-methylpyridin-4-yl)methyl]{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• Synonyms: N-methyl-1-(3-methyl-4-pyridinyl)-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443796
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11827635
• LogD (pH = 7.4): 1.8954406
• Log P: 2.7991107
• Molar Refractivity: 109.9388 cm^3
• Polarizability: 43.14797 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -2.14
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 5