2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 445409
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cc2c([nH]nc2C)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1c(C)n[nH]c1C)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-5-6-12-8-19(23(4,21)22)9-14(12)16-15(20)7-13-10(2)17-18-11(13)3/h12,14H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t12-,14-/m0/s1
• InChIKey: CUZVEXNWTFKXID-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.83
• LOG S: -2.41
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 89.5894 cm^3
• Polarizability: 34.926365 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.820097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28299525
• LogD (pH = 7.4): -0.27995545
• Log P: -0.27991652