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

• ChemBase ID: 567002
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(cn(nc1)CCC(=O)O)CN(C(c1cnccc1)C)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C15H20N4O2/c1-12(14-4-3-6-16-9-14)18(2)10-13-8-17-19(11-13)7-5-15(20)21/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3,(H,20,21)
• InChIKey: MTWSVBSLRHALDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7432868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7310178
• LogD (pH = 7.4): -1.8925625
• Log P: -1.732774
• Molar Refractivity: 91.1626 cm^3
• Polarizability: 30.759096 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: 0.46
• LOG S: -2.47
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7