5-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase ID: 651212
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C16H16N6O2S/c23-15-8-17-13(7-18-15)16(24)21-4-1-12(2-5-21)22-9-14(19-20-22)11-3-6-25-10-11/h3,6-10,12H,1-2,4-5H2,(H,18,23)
• InChIKey: OOVSKDWEACQAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-{4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazin-2-ol
• Synonyms: 5-({4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696092
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1829921
• LogD (pH = 7.4): 1.1808617
• Log P: 1.1830202
• Molar Refractivity: 103.1898 cm^3
• Polarizability: 35.657192 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -3.38
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3