1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase ID: 661187
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-28-20-8-3-2-7-19(20)26-15-17(14-23-26)21(27)25-12-10-24(11-13-25)16-18-6-4-5-9-22-18/h2-9,14-15H,10-13,16H2,1H3
• InChIKey: NNXYFUYSTYSMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-(2-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3722215
• LogD (pH = 7.4): 1.6302539
• Log P: 1.6347777
• Molar Refractivity: 107.7383 cm^3
• Polarizability: 41.462345 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -1.57
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5