4-(1H-imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-ol

• ChemBase ID: 848694
• Molecular Formular: C17H20N6O3S
• Molecular Mass: 388.4441
• Monoisotopic Mass: 388.13175953
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H20N6O3S/c24-15(14-2-1-13(26-14)9-27-16-19-11-20-21-16)23-6-3-17(25,4-7-23)10-22-8-5-18-12-22/h1-2,5,8,11-12,25H,3-4,6-7,9-10H2,(H,19,20,21)
• InChIKey: GKJFUTJNSKOYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.103276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4488604
• LogD (pH = 7.4): -1.1936023
• Log P: -0.9014256
• Molar Refractivity: 102.9716 cm^3
• Polarizability: 37.85569 Å^3
• Polar Surface Area: 113.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.99
• LOG S: -1.64
• Polar Surface Area: 113.07 Å^2
• Rotatable Bonds: 6