1-(6-methylpyridin-2-yl)-4-[3-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase ID: 637869
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O/c1-16-5-2-8-19(22-16)23-11-13-24(14-12-23)20(26)17-6-3-7-18(15-17)25-10-4-9-21-25/h2-10,15H,11-14H2,1H3
• InChIKey: ACPMVBJJPMILLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)-4-[3-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)-4-[3-(pyrazol-1-yl)benzoyl]piperazine
• Synonyms: 1-(6-methyl-2-pyridinyl)-4-[3-(1H-pyrazol-1-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0929025
• LogD (pH = 7.4): 2.3979878
• Log P: 2.6034517
• Molar Refractivity: 102.5882 cm^3
• Polarizability: 38.475346 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.08
• LOG S: -2.66
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3