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

• ChemBase ID: 696250
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C[C@H](CC2)N)cc1)NCCCn1cnnc1
• Canonical SMILES: N[C@H]1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCCCn1cnnc1
• InChI: InChI=1S/C16H22N6O3S/c17-14-6-9-22(10-14)16(23)13-2-4-15(5-3-13)26(24,25)20-7-1-8-21-11-18-19-12-21/h2-5,11-12,14,20H,1,6-10,17H2/t14-/m0/s1
• InChIKey: TZTLZVBJUJHRJG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S)-3-aminopyrrolidine-1-carbonyl]-N-[3-(4H-1,2,4-triazol-4-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(3S)-3-aminopyrrolidine-1-carbonyl]-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide
• Synonyms: 4-{[(3S)-3-amino-1-pyrrolidinyl]carbonyl}-N-[3-(4H-1,2,4-triazol-4-yl)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.007262
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.714451
• LogD (pH = 7.4): -3.6712103
• Log P: -2.1182125
• Molar Refractivity: 99.5229 cm^3
• Polarizability: 37.728806 Å^3
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.69
• LOG S: -1.83
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 6