N-[(3S,4R)-4-propyl-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 433471
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1ccc(n2nccc2)cc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H26N4O2S/c1-3-5-16-13-21(14-18(16)20-25(2,23)24)12-15-6-8-17(9-7-15)22-11-4-10-19-22/h4,6-11,16,18,20H,3,5,12-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: RZMZBBFDYTXEGD-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[4-(1H-pyrazol-1-yl)benzyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.598993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7989244
• LogD (pH = 7.4): 0.97323203
• Log P: 1.8340255
• Molar Refractivity: 100.142 cm^3
• Polarizability: 40.08021 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.71
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6