N-[(3S,4R)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 833098
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C21H24N4O2/c1-14-3-5-16(6-4-14)18-12-25(13-20(18)23-15(2)26)11-17-7-8-21(27-17)19-9-10-22-24-19/h3-10,18,20H,11-13H2,1-2H3,(H,22,24)(H,23,26)/t18-,20+/m0/s1
• InChIKey: ZCGOVIIOTDASPQ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.204508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5960928
• LogD (pH = 7.4): 1.1434324
• Log P: 2.3287637
• Molar Refractivity: 104.8335 cm^3
• Polarizability: 41.22174 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.93
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5