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

• ChemBase ID: 648118
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1ccccn1)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H18N4O2/c1-17(11-13-4-2-3-6-15-13)9-12-8-16-18(10-12)7-5-14(19)20/h2-4,6,8,10H,5,7,9,11H2,1H3,(H,19,20)
• InChIKey: FJONZIPYAFBDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.767042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.822449
• LogD (pH = 7.4): -2.5194786
• Log P: -1.8114707
• Molar Refractivity: 86.2216 cm^3
• Polarizability: 28.9228 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -2.06
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7