3-(azetidine-1-carbonyl)-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 345101
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(NC(c1n(cnn1)CCC)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CCCn1cnnc1C(NS(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C17H23N5O3S/c1-3-8-22-12-18-19-16(22)13(2)20-26(24,25)15-7-4-6-14(11-15)17(23)21-9-5-10-21/h4,6-7,11-13,20H,3,5,8-10H2,1-2H3
• InChIKey: JCKDACBNYWRBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.848161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3797412
• LogD (pH = 7.4): 0.37849876
• Log P: 0.37986842
• Molar Refractivity: 100.6546 cm^3
• Polarizability: 37.950317 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.42
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6