3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1H-imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 393559
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: n1(c(c2oc(Sc3n(cnn3)C)cc2)ncc1)[C@@H]1c2c(CC1)cccc2
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C19H17N5OS/c1-23-12-21-22-19(23)26-17-9-8-16(25-17)18-20-10-11-24(18)15-7-6-13-4-2-3-5-14(13)15/h2-5,8-12,15H,6-7H2,1H3/t15-/m0/s1
• InChIKey: XFUVSZVCOHKMTN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1H-imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• Synonyms: 3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1H-imidazol-2-yl}-2-furyl)thio]-4-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.463649
• LogD (pH = 7.4): 3.538155
• Log P: 3.539211
• Molar Refractivity: 113.0738 cm^3
• Polarizability: 38.879436 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -4.29
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4