4-[(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 354879
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-18-17(20-19-11)25-10-15(22)21-7-6-13(9-21)8-12-2-4-14(5-3-12)16(23)24/h2-5,13H,6-10H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: BSUYBMXJDWCKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 4-[(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.068295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81422573
• LogD (pH = 7.4): -0.93098587
• Log P: 2.259689
• Molar Refractivity: 97.5887 cm^3
• Polarizability: 36.42569 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -3.83
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 6