3-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 859810
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H21N5O2/c22-16(23)3-5-21-13-14(10-18-21)12-19-6-8-20(9-7-19)15-2-1-4-17-11-15/h1-2,4,10-11,13H,3,5-9,12H2,(H,22,23)
• InChIKey: JCUWXQOPAFQOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-{4-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6879663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9753189
• LogD (pH = 7.4): -2.2402458
• Log P: -1.8873303
• Molar Refractivity: 98.6798 cm^3
• Polarizability: 33.02825 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -3.56
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6