N-{3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}naphthalene-2-sulfonamide

• ChemBase ID: 326095
• Molecular Formular: C20H23N5O3S
• Molecular Mass: 413.49332
• Monoisotopic Mass: 413.15216062
• SMILES: c1(nnn(c1)CCCNS(=O)(=O)c1cc2c(cc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNS(=O)(=O)c1ccc2c(c1)cccc2)N1CCCC1
• InChI: InChI=1S/C20H23N5O3S/c26-20(24-11-3-4-12-24)19-15-25(23-22-19)13-5-10-21-29(27,28)18-9-8-16-6-1-2-7-17(16)14-18/h1-2,6-9,14-15,21H,3-5,10-13H2
• InChIKey: VEQFLPNASLSSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}naphthalene-2-sulfonamide
• IUPAC Traditional name: N-{3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}naphthalene-2-sulfonamide
• Synonyms: N-{3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-2-naphthalenesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.076533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7907242
• LogD (pH = 7.4): 1.7899251
• Log P: 1.7907344
• Molar Refractivity: 121.8184 cm^3
• Polarizability: 43.643936 Å^3
• Polar Surface Area: 97.19 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 2.61
• LOG S: -4.85
• Polar Surface Area: 97.19 Å^2