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

• ChemBase ID: 817879
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: N1(C(=O)c2cnccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccnc1)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C17H20N6O3/c1-2-19-15(24)13-8-12(22-16(25)14-20-6-7-21-14)10-23(13)17(26)11-4-3-5-18-9-11/h3-7,9,12-13H,2,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,25)/t12-,13-/m0/s1
• InChIKey: WCLJGXXBHRNWPR-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-1-(pyridin-3-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86061
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4069239
• LogD (pH = 7.4): -1.4011773
• Log P: -1.3996392
• Molar Refractivity: 93.133 cm^3
• Polarizability: 34.986988 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.36
• LOG S: -1.09
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 5