1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 521075
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cn(nc2)CC)C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C18H27N5O3/c1-4-7-8-16(24)23-12-14(9-15(23)18(26)19-5-2)21-17(25)13-10-20-22(6-3)11-13/h4,7,10-11,14-15H,5-6,8-9,12H2,1-3H3,(H,19,26)(H,21,25)/b7-4+/t14-,15+/m1/s1
• InChIKey: BEMNDUXAHARGMU-PWZNUNQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-1-[(3E)-pent-3-enoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28280964
• LogD (pH = 7.4): -0.28279704
• Log P: -0.28279656
• Molar Refractivity: 110.7849 cm^3
• Polarizability: 37.177174 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.37
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7