N-[(3S,5S)-5-(ethylcarbamoyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 774317
• Molecular Formular: C17H21N5O5
• Molecular Mass: 375.37914
• Monoisotopic Mass: 375.1542688
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H](C(=O)NCC)C[C@H](NC(=O)c2n[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)OC)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H21N5O5/c1-3-18-16(24)12-8-10(20-15(23)11-6-7-19-21-11)9-22(12)17(25)13-4-5-14(26-2)27-13/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,24)(H,19,21)(H,20,23)/t10-,12-/m0/s1
• InChIKey: IYMUBVWKBDMHSY-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: (4S)-N-ethyl-1-(5-methoxy-2-furoyl)-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.424312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.75919425
• LogD (pH = 7.4): -0.7631977
• Log P: -0.75914097
• Molar Refractivity: 94.2807 cm^3
• Polarizability: 35.370743 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.43
• LOG S: -2.03
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 6