{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase ID: 323857
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: n1(c(c(cn1)C(NCc1c(n2nccc2)ccc(c1)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cc(C)ccc1n1cccn1)C
• InChI: InChI=1S/C24H27N5O/c1-17-6-11-24(28-13-5-12-26-28)20(14-17)15-25-18(2)23-16-27-29(19(23)3)21-7-9-22(30-4)10-8-21/h5-14,16,18,25H,15H2,1-4H3
• InChIKey: YGPLWTJRKXBFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[5-methyl-2-(pyrazol-1-yl)phenyl]methyl})amine
• Synonyms: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4844396
• LogD (pH = 7.4): 3.091629
• Log P: 4.3995914
• Molar Refractivity: 121.7149 cm^3
• Polarizability: 47.207962 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.05
• LOG S: -5.4
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6