2-{5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 708563
• Molecular Formular: C18H16N4O3S
• Molecular Mass: 368.40964
• Monoisotopic Mass: 368.09431139
• SMILES: n1(c(nc(n1)Cc1sccc1)CC1NC(=O)c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1NC(=O)c2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C18H16N4O3S/c23-17(24)10-22-16(20-15(21-22)8-11-4-3-7-26-11)9-14-12-5-1-2-6-13(12)18(25)19-14/h1-7,14H,8-10H2,(H,19,25)(H,23,24)
• InChIKey: FKUOUUYAYODTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9404905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77397734
• LogD (pH = 7.4): -0.8771317
• Log P: 2.3436327
• Molar Refractivity: 107.2952 cm^3
• Polarizability: 35.91812 Å^3
• Polar Surface Area: 97.11 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: 0.86
• LOG S: -2.62
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6