N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase ID: 474462
• Molecular Formular: C17H23N7O3
• Molecular Mass: 373.40962
• Monoisotopic Mass: 373.18623763
• SMILES: N1(C(=O)Cn2nc(cc2)C)[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)Cn1ccc(n1)C)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C17H23N7O3/c1-3-18-16(26)13-8-12(21-17(27)15-19-5-6-20-15)9-24(13)14(25)10-23-7-4-11(2)22-23/h4-7,12-13H,3,8-10H2,1-2H3,(H,18,26)(H,19,20)(H,21,27)/t12-,13-/m0/s1
• InChIKey: MAZCBCYRTFYAPB-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860613
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8056295
• LogD (pH = 7.4): -1.8038236
• Log P: -1.8023362
• Molar Refractivity: 107.6132 cm^3
• Polarizability: 36.53566 Å^3
• Polar Surface Area: 125.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.81
• LOG S: -2.54
• Polar Surface Area: 125.01 Å^2
• Rotatable Bonds: 6