1-{4-[3-cyclopropyl-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl]phenyl}-N-methylmethanesulfonamide

• ChemBase ID: 507730
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1c(n(nc1C1CC1)c1ccc(CS(=O)(=O)NC)cc1)c1ncccc1
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)n1nc(nc1c1ccccn1)C1CC1
• InChI: InChI=1S/C18H19N5O2S/c1-19-26(24,25)12-13-5-9-15(10-6-13)23-18(16-4-2-3-11-20-16)21-17(22-23)14-7-8-14/h2-6,9-11,14,19H,7-8,12H2,1H3
• InChIKey: DHVKJMBUHLGEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-cyclopropyl-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl]phenyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: 1-{4-[3-cyclopropyl-5-(pyridin-2-yl)-1,2,4-triazol-1-yl]phenyl}-N-methylmethanesulfonamide
• Synonyms: 1-[4-(3-cyclopropyl-5-pyridin-2-yl-1H-1,2,4-triazol-1-yl)phenyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.323199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5088394
• LogD (pH = 7.4): 2.508798
• Log P: 2.5088453
• Molar Refractivity: 109.8321 cm^3
• Polarizability: 39.605938 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.2
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5