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

• ChemBase ID: 444068
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccc(cc1)OC)c1nn(cc1)CC
• Canonical SMILES: COc1ccc(cc1)n1c(SCC(=O)O)nnc1c1ccn(n1)CC
• InChI: InChI=1S/C16H17N5O3S/c1-3-20-9-8-13(19-20)15-17-18-16(25-10-14(22)23)21(15)11-4-6-12(24-2)7-5-11/h4-9H,3,10H2,1-2H3,(H,22,23)
• InChIKey: UMRNSQMRSQHHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -3.0

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.5409083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3395221
• LogD (pH = 7.4): -1.0703483
• Log P: 2.2926924
• Molar Refractivity: 127.5318 cm^3
• Polarizability: 37.030666 Å^3
• Polar Surface Area: 95.06 Å^2