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

• ChemBase ID: 339525
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: n1(c(nc(n1)C1CC1)c1cc(S(=O)(=O)N)ccc1OC)c1ncccc1C
• Canonical SMILES: COc1ccc(cc1c1nc(nn1c1ncccc1C)C1CC1)S(=O)(=O)N
• InChI: InChI=1S/C18H19N5O3S/c1-11-4-3-9-20-17(11)23-18(21-16(22-23)12-5-6-12)14-10-13(27(19,24)25)7-8-15(14)26-2/h3-4,7-10,12H,5-6H2,1-2H3,(H2,19,24,25)
• InChIKey: KNPVVRXZBISTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-4-methoxybenzenesulfonamide
• Synonyms: 3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.296414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9698155
• LogD (pH = 7.4): 2.9694755
• Log P: 2.969981
• Molar Refractivity: 112.5379 cm^3
• Polarizability: 39.528423 Å^3
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.56
• LOG S: -3.34
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 5