[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 646365
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: n1(c(CN(Cc2cn(nc2)CC)CC(C)C)ccc1)c1ncccc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccn1c1ccccn1)CC(C)C
• InChI: InChI=1S/C20H27N5/c1-4-24-15-18(12-22-24)14-23(13-17(2)3)16-19-8-7-11-25(19)20-9-5-6-10-21-20/h5-12,15,17H,4,13-14,16H2,1-3H3
• InChIKey: QUUZKMMEMOVXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0750326
• LogD (pH = 7.4): 2.836473
• Log P: 3.9263918
• Molar Refractivity: 124.396 cm^3
• Polarizability: 39.331566 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -3.71
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 8