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

• ChemBase ID: 372942
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2occc2)C[C@@H]([C@H](C1)NC(=O)Cn1nccc1C)C1CC1
• Canonical SMILES: O=C(Cn1nccc1C)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12-6-7-19-22(12)11-17(23)20-15-10-21(9-14(15)13-4-5-13)18(24)16-3-2-8-25-16/h2-3,6-8,13-15H,4-5,9-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: LPHIEALZDNYBFC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furoyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35040835
• LogD (pH = 7.4): 0.35072708
• Log P: 0.3507312
• Molar Refractivity: 102.5967 cm^3
• Polarizability: 34.583744 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.25
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5