4-[5-(3-cyanophenyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 773801
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: n1c(n(nc1C1CC1)c1ccc(S(=O)(=O)N)cc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nc(nn1c1ccc(cc1)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C18H15N5O2S/c19-11-12-2-1-3-14(10-12)18-21-17(13-4-5-13)22-23(18)15-6-8-16(9-7-15)26(20,24)25/h1-3,6-10,13H,4-5H2,(H2,20,24,25)
• InChIKey: HXBRMDVWSVMBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-cyanophenyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[5-(3-cyanophenyl)-3-cyclopropyl-1,2,4-triazol-1-yl]benzenesulfonamide
• Synonyms: 4-[5-(3-cyanophenyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.669863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.127238
• LogD (pH = 7.4): 3.12705
• Log P: 3.1272633
• Molar Refractivity: 108.5985 cm^3
• Polarizability: 38.61032 Å^3
• Polar Surface Area: 114.66 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: 1.73
• LOG S: -3.61
• Polar Surface Area: 114.66 Å^2
• Rotatable Bonds: 4