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

• ChemBase ID: 826933
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)CCc1c[nH]nc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1c[nH]nc1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O3S/c1-3-4-12-9-18(22(2,20)21)10-13(12)17-14(19)6-5-11-7-15-16-8-11/h7-8,12-13H,3-6,9-10H2,1-2H3,(H,15,16)(H,17,19)/t12-,13-/m0/s1
• InChIKey: HNNXEFIRMSFWRA-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16642214
• LogD (pH = 7.4): -0.16628122
• Log P: -0.16627936
• Molar Refractivity: 84.4492 cm^3
• Polarizability: 33.249245 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -1.97
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6