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

• ChemBase ID: 566086
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(n2c(nnc2CCc2ccccc2)SCC(=O)O)n(nc(c1)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)CCc1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-12-10-15(21(2)20-12)22-14(9-8-13-6-4-3-5-7-13)18-19-17(22)25-11-16(23)24/h3-7,10H,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: PQSRAIPYCGNQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3947062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4271169
• LogD (pH = 7.4): -1.0283816
• Log P: 1.5767258
• Molar Refractivity: 119.1988 cm^3
• Polarizability: 36.603348 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -2.6
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7