N-[(3S,4R)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 677961
• Molecular Formular: C13H24N6O3S
• Molecular Mass: 344.43306
• Monoisotopic Mass: 344.16305966
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H24N6O3S/c1-3-4-9-7-19(8-10(9)18-23(2,21)22)12(20)6-5-11-15-13(14)17-16-11/h9-10,18H,3-8H2,1-2H3,(H3,14,15,16,17)/t9-,10-/m1/s1
• InChIKey: QRGKUJKGPCMCGL-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.451086
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5117106
• LogD (pH = 7.4): -0.515804
• Log P: -0.4794743
• Molar Refractivity: 87.4061 cm^3
• Polarizability: 33.57012 Å^3
• Polar Surface Area: 134.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.68
• LOG S: -2.44
• Polar Surface Area: 134.07 Å^2
• Rotatable Bonds: 6