3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

• ChemBase ID: 349091
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NCCCn2ncnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1)NCCCn1cncn1
• InChI: InChI=1S/C16H22N6O3S/c23-16(19-6-2-8-22-12-18-11-20-22)13-3-1-4-15(9-13)26(24,25)21-14-5-7-17-10-14/h1,3-4,9,11-12,14,17,21H,2,5-8,10H2,(H,19,23)/t14-/m1/s1
• InChIKey: GFGCSUIVQYOPGD-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
• Synonyms: 3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144113
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.1390476
• LogD (pH = 7.4): -3.2517679
• Log P: -1.433483
• Molar Refractivity: 109.4106 cm^3
• Polarizability: 37.72005 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.72
• LOG S: -2.65
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7