3-(4-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 473267
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: N1([C@H](CN(CC1)C)C(C)C)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C15H26N4O2/c1-12(2)14-11-17(3)6-7-18(14)9-13-8-16-19(10-13)5-4-15(20)21/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,20,21)/t14-/m1/s1
• InChIKey: PETUFUPQLQMDBU-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9436214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5263804
• LogD (pH = 7.4): -1.5364214
• Log P: -1.523208
• Molar Refractivity: 93.7526 cm^3
• Polarizability: 32.071724 Å^3
• Polar Surface Area: 61.6 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: 0.05
• LOG S: -3.46
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6