1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]urea

• ChemBase ID: 860568
• Molecular Formular: C13H14ClN5O4S
• Molecular Mass: 371.79936
• Monoisotopic Mass: 371.04550263
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncn1)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C13H14ClN5O4S/c14-9-3-8(1-2-11(9)19-7-15-6-16-19)17-13(21)18-10-4-24(22,23)5-12(10)20/h1-3,6-7,10,12,20H,4-5H2,(H2,17,18,21)/t10-,12-/m1/s1
• InChIKey: KTBFHWUKYOKKPV-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• IUPAC Traditional name: 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• Synonyms: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N'-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589444
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8058759
• LogD (pH = 7.4): -0.80578226
• Log P: -0.8057808
• Molar Refractivity: 88.0695 cm^3
• Polarizability: 34.206074 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.42
• LOG S: -2.86
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 3