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

• ChemBase ID: 840030
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1nccs1)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C12H16N4O2S/c1-15(9-11-13-3-5-19-11)7-10-6-14-16(8-10)4-2-12(17)18/h3,5-6,8H,2,4,7,9H2,1H3,(H,17,18)
• InChIKey: JFMCQIYHSYRVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6488488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8620694
• LogD (pH = 7.4): -2.7509198
• Log P: -1.8172508
• Molar Refractivity: 83.4361 cm^3
• Polarizability: 27.657818 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: 0.93
• LOG S: -4.11
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7