1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 817977
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1(nccc1)c1cc(c(CN2CCN(CC2)C2CCNC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCN(CC1)C1CNCC1)n1cccn1
• InChI: InChI=1S/C19H27N5/c1-16-13-18(24-8-2-6-21-24)4-3-17(16)15-22-9-11-23(12-10-22)19-5-7-20-14-19/h2-4,6,8,13,19-20H,5,7,9-12,14-15H2,1H3
• InChIKey: RYYPHNJVUKGQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9934404
• LogD (pH = 7.4): -1.9847225
• Log P: 1.9448005
• Molar Refractivity: 99.3447 cm^3
• Polarizability: 38.902946 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.25
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 4