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

• ChemBase ID: 614792
• Molecular Formular: C14H26N4O2S
• Molecular Mass: 314.44684
• Monoisotopic Mass: 314.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCCn1nccc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)CCCn1cccn1
• InChI: InChI=1S/C14H26N4O2S/c1-3-6-13-11-17(12-14(13)16-21(2,19)20)8-5-10-18-9-4-7-15-18/h4,7,9,13-14,16H,3,5-6,8,10-12H2,1-2H3/t13-,14-/m0/s1
• InChIKey: JVSHTRYIEGIYEI-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.632556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7041965
• LogD (pH = 7.4): -0.99765044
• Log P: 0.17583534
• Molar Refractivity: 95.0255 cm^3
• Polarizability: 33.43941 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -1.58
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7