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

• ChemBase ID: 725965
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(ccn2)C2CCCCCC2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1C1CCCCCC1
• InChI: InChI=1S/C17H21N5OS/c1-21-12-19-20-17(21)24-15-9-8-14(23-15)16-18-10-11-22(16)13-6-4-2-3-5-7-13/h8-13H,2-7H2,1H3
• InChIKey: NJYBCAUGAPADBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(1-cycloheptyl-1H-imidazol-2-yl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[5-(1-cycloheptylimidazol-2-yl)furan-2-yl]sulfanyl}-4-methyl-1,2,4-triazole
• Synonyms: 3-{[5-(1-cycloheptyl-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): 3.4329224
• LogD (pH = 7.4): 3.5132055
• Log P: 3.5143528
• Molar Refractivity: 106.4956 cm^3
• Polarizability: 36.734653 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: 3.25
• LOG S: -4.48
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4