N-[(3S,4R)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 639771
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCCn1nccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-15-6-8-17(9-7-15)18-13-23(14-19(18)22-16(2)25)20(26)5-3-11-24-12-4-10-21-24/h4,6-10,12,18-19H,3,5,11,13-14H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: SENZUFGTVJRCFF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5076885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1416498
• LogD (pH = 7.4): 1.1417845
• Log P: 1.1417862
• Molar Refractivity: 111.6288 cm^3
• Polarizability: 38.59911 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.28
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6