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

• ChemBase ID: 708301
• Molecular Formular: C20H23N5O4S
• Molecular Mass: 429.49272
• Monoisotopic Mass: 429.14707524
• SMILES: c1(nnn(c1)CCCNS(=O)(=O)c1c2c(ccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNS(=O)(=O)c1cccc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C20H23N5O4S/c26-20(24-11-13-29-14-12-24)18-15-25(23-22-18)10-4-9-21-30(27,28)19-8-3-6-16-5-1-2-7-17(16)19/h1-3,5-8,15,21H,4,9-14H2
• InChIKey: FROOJWAQPKBAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.924847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1664219
• LogD (pH = 7.4): 1.1652894
• Log P: 1.1664366
• Molar Refractivity: 123.3519 cm^3
• Polarizability: 44.35961 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.15
• LOG S: -3.54
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6