3-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 758332
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C13H17N5O2/c1-17(10-12-7-14-3-4-15-12)8-11-6-16-18(9-11)5-2-13(19)20/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,19,20)
• InChIKey: MVYFJGIMMLQTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7033815
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8517444
• LogD (pH = 7.4): -3.8320267
• Log P: -2.7917805
• Molar Refractivity: 84.0647 cm^3
• Polarizability: 28.053852 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -3.82
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7