3-(2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)azepan-2-one

• ChemBase ID: 864935
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1(c(c2oc(Sc3n(cnn3)C)cc2)ncc1)C1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1n1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H18N6O2S/c1-21-10-19-20-16(21)25-13-6-5-12(24-13)14-17-8-9-22(14)11-4-2-3-7-18-15(11)23/h5-6,8-11H,2-4,7H2,1H3,(H,18,23)
• InChIKey: NXTIWUFTRQQOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)azepan-2-one
• IUPAC Traditional name: 3-(2-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}imidazol-1-yl)azepan-2-one
• Synonyms: 3-(2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1H-imidazol-1-yl)azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1567918
• LogD (pH = 7.4): 1.2265702
• Log P: 1.2275528
• Molar Refractivity: 105.5712 cm^3
• Polarizability: 36.222546 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.83
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4