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

• ChemBase ID: 612721
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cccnc1)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H18N4O2/c1-17(9-12-3-2-5-15-7-12)10-13-8-16-18(11-13)6-4-14(19)20/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H,19,20)
• InChIKey: FOCNUFSSSRDJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8576229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.113139
• LogD (pH = 7.4): -2.3712358
• Log P: -2.1189823
• Molar Refractivity: 86.7438 cm^3
• Polarizability: 28.921978 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