4-methanesulfonyl-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid

• ChemBase ID: 753421
• Molecular Formular: C14H18N4O5S
• Molecular Mass: 354.38152
• Monoisotopic Mass: 354.0997907
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1[nH]nc(c1)c1cccn1C)CCS(=O)(=O)C
• InChI: InChI=1S/C14H18N4O5S/c1-18-6-3-4-12(18)10-8-11(17-16-10)13(19)15-9(14(20)21)5-7-24(2,22)23/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)
• InChIKey: OZJGRHYIEFBBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid
• IUPAC Traditional name: 4-methanesulfonyl-2-{[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]formamido}butanoic acid
• Synonyms: 2-({[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}amino)-4-(methylsulfonyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.189269
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.332055
• LogD (pH = 7.4): -4.4942603
• Log P: -1.0420239
• Molar Refractivity: 87.0715 cm^3
• Polarizability: 34.390015 Å^3
• Polar Surface Area: 134.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.32
• LOG S: -1.97
• Polar Surface Area: 134.15 Å^2
• Rotatable Bonds: 7