N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 620487
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)CCn1nccc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCn1cccn1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O3S/c1-3-5-12-10-18(22(2,20)21)11-13(12)16-14(19)6-9-17-8-4-7-15-17/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3,(H,16,19)/t12-,13-/m0/s1
• InChIKey: JFQQDWTVEBIVDP-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-3-(pyrazol-1-yl)propanamide
• Synonyms: N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.133384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4100591
• LogD (pH = 7.4): -0.4099259
• Log P: -0.4099242
• Molar Refractivity: 94.5406 cm^3
• Polarizability: 33.25049 Å^3
• Polar Surface Area: 84.3 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: 0.48
• LOG S: -2.0
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6