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

• ChemBase ID: 324525
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cnccc1)Cn1nc(c(c1C)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-10-11(2)20-21(12(10)3)8-14-18-19-16(25-9-15(23)24)22(14)13-5-4-6-17-7-13/h4-7H,8-9H2,1-3H3,(H,23,24)
• InChIKey: IFYWARBFFMGXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5391314
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.55541223
• LogD (pH = 7.4): -2.064402
• Log P: -0.09338322
• Molar Refractivity: 118.1555 cm^3
• Polarizability: 36.394814 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.17
• LOG S: -2.58
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6