2-{[5-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 336119
• Molecular Formular: C16H13F2N5O2S
• Molecular Mass: 377.3685264
• Monoisotopic Mass: 377.07580212
• SMILES: n1(c(c2cc(n[nH]2)C2CC2)nnc1SCC(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1F)F)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H13F2N5O2S/c17-9-3-4-13(10(18)5-9)23-15(21-22-16(23)26-7-14(24)25)12-6-11(19-20-12)8-1-2-8/h3-6,8H,1-2,7H2,(H,19,20)(H,24,25)
• InChIKey: BFFKNBDGBRXOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(5-cyclopropyl-2H-pyrazol-3-yl)-4-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[5-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6036296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79115313
• LogD (pH = 7.4): -0.6493423
• Log P: 2.5482728
• Molar Refractivity: 113.777 cm^3
• Polarizability: 35.068245 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -3.52
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6