3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase ID: 607184
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCCCn2nncc2)ccc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H22N6O3S/c17-14-5-9-22(12-14)26(24,25)15-4-1-3-13(11-15)16(23)18-6-2-8-21-10-7-19-20-21/h1,3-4,7,10-11,14H,2,5-6,8-9,12,17H2,(H,18,23)
• InChIKey: VGZUAEXZPKMZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• Synonyms: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010959
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.810471
• LogD (pH = 7.4): -2.7577193
• Log P: -0.83917207
• Molar Refractivity: 108.7156 cm^3
• Polarizability: 37.724434 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: -0.26
• LOG S: -3.05
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 6