ethyl({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 511208
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1cccc(c1)OC)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H27N5O/c1-3-27(15-16-28-14-8-13-25-28)18-21-19-29(22-10-5-4-6-11-22)26-24(21)20-9-7-12-23(17-20)30-2/h4-14,17,19H,3,15-16,18H2,1-2H3
• InChIKey: PCYBUHGGQQAPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: ethyl({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-ethyl-N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.497942
• LogD (pH = 7.4): 3.2259717
• Log P: 4.4622545
• Molar Refractivity: 131.9308 cm^3
• Polarizability: 47.99935 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.75
• LOG S: -4.64
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 7