1-{6-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-yl}piperazine

• ChemBase ID: 773872
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1c(N2CCNCC2)cccc1c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: N1CCN(CC1)c1cccc(n1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N5/c1-3-14(13-15(4-1)17-7-8-20-22-17)16-5-2-6-18(21-16)23-11-9-19-10-12-23/h1-8,13,19H,9-12H2,(H,20,22)
• InChIKey: RRLIALPMPVTKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-yl}piperazine
• IUPAC Traditional name: 1-{6-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-yl}piperazine
• Synonyms: 1-{6-[3-(1H-pyrazol-3-yl)phenyl]-2-pyridinyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31575108
• LogD (pH = 7.4): 1.8926781
• Log P: 3.292482
• Molar Refractivity: 92.6144 cm^3
• Polarizability: 37.548485 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -2.49
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3