{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 823076
• Molecular Formular: C24H27N5
• Molecular Mass: 385.50468
• Monoisotopic Mass: 385.22664589
• SMILES: n1(nc(c(c1)CNCCCn1nccc1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCCCn1cccn1)C
• InChI: InChI=1S/C24H27N5/c1-19-10-11-20(2)23(16-19)29-18-22(24(27-29)21-8-4-3-5-9-21)17-25-12-6-14-28-15-7-13-26-28/h3-5,7-11,13,15-16,18,25H,6,12,14,17H2,1-2H3
• InChIKey: NRBUOGJEVXEQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[3-(pyrazol-1-yl)propyl]amine
• Synonyms: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.780244
• LogD (pH = 7.4): 2.7956393
• Log P: 4.966872
• Molar Refractivity: 130.3721 cm^3
• Polarizability: 47.209297 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.96
• LOG S: -6.31
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8