(3S,4S)-3-hydroxy-4-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 424210
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S1(=O)(=O)C[C@@H](n2c(ncc2)c2c(Cn3nccc3)cccc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H18N4O3S/c22-16-12-25(23,24)11-15(16)21-9-7-18-17(21)14-5-2-1-4-13(14)10-20-8-3-6-19-20/h1-9,15-16,22H,10-12H2/t15-,16-/m1/s1
• InChIKey: SUUWGTKBFZNTRP-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-{2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.543498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19255431
• LogD (pH = 7.4): 0.32844502
• Log P: 0.34534422
• Molar Refractivity: 113.7616 cm^3
• Polarizability: 37.018005 Å^3
• Polar Surface Area: 90.01 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: -0.64
• LOG S: -2.58
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 4