(2S,4S)-4-amino-N,N-diethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 564925
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1oc(cc1)Cn1nccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)Cn1cccn1)N)CC
• InChI: InChI=1S/C18H25N5O3/c1-3-21(4-2)17(24)15-10-13(19)11-23(15)18(25)16-7-6-14(26-16)12-22-9-5-8-20-22/h5-9,13,15H,3-4,10-12,19H2,1-2H3/t13-,15-/m0/s1
• InChIKey: UAIVSMFNVZFDOQ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3407485
• LogD (pH = 7.4): -2.1385381
• Log P: -0.40099773
• Molar Refractivity: 108.1733 cm^3
• Polarizability: 36.82767 Å^3
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.41
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 6