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

• ChemBase ID: 749809
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: n1(c(nnc1SCC(=O)O)C(OC(C)C)C)c1cnccc1
• Canonical SMILES: CC(OC(c1nnc(n1c1cccnc1)SCC(=O)O)C)C
• InChI: InChI=1S/C14H18N4O3S/c1-9(2)21-10(3)13-16-17-14(22-8-12(19)20)18(13)11-5-4-6-15-7-11/h4-7,9-10H,8H2,1-3H3,(H,19,20)
• InChIKey: KNYBJYVVQUPLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[1-(propan-2-yloxy)ethyl]-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: {[5-(1-isopropoxyethyl)-4-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[5-(1-isopropoxyethyl)-4-pyridin-3-yl-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.411112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30164078
• LogD (pH = 7.4): -1.827395
• Log P: 0.23218319
• Molar Refractivity: 95.0855 cm^3
• Polarizability: 32.839706 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -2.61
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7