N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 721415
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(CCN1C[C@H](NC(=O)c2n[nH]cc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]cc1)CCS(=O)(=O)C
• InChI: InChI=1S/C14H24N4O3S/c1-3-4-11-9-18(7-8-22(2,20)21)10-13(11)16-14(19)12-5-6-15-17-12/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,15,17)(H,16,19)/t11-,13-/m0/s1
• InChIKey: LVQWMQMENNYVGU-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.325679
• LogD (pH = 7.4): -0.30740845
• Log P: -0.2474037
• Molar Refractivity: 85.62 cm^3
• Polarizability: 33.426617 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.92
• LOG S: -2.12
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7