2-[3-cyclopentyl-5-(4-sulfamoylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 729818
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(cc1)S(=O)(=O)N)C1CCCC1
• InChI: InChI=1S/C15H18N4O4S/c16-24(22,23)12-7-5-11(6-8-12)15-17-14(10-3-1-2-4-10)18-19(15)9-13(20)21/h5-8,10H,1-4,9H2,(H,20,21)(H2,16,22,23)
• InChIKey: LTHVNWAZWFQPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopentyl-5-(4-sulfamoylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-cyclopentyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {5-[4-(aminosulfonyl)phenyl]-3-cyclopentyl-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2600296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.24248062
• LogD (pH = 7.4): -1.4964828
• Log P: 1.8664569
• Molar Refractivity: 108.7052 cm^3
• Polarizability: 34.471687 Å^3
• Polar Surface Area: 128.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -2.67
• Polar Surface Area: 128.17 Å^2
• Rotatable Bonds: 5