N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridazine-3-carboxamide

• ChemBase ID: 824995
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nnccc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1cccnn1
• InChI: InChI=1S/C21H25N5O2/c1-2-22-21(28)19-14-17(24-20(27)18-11-6-12-23-25-18)15-26(19)13-7-10-16-8-4-3-5-9-16/h3-12,17,19H,2,13-15H2,1H3,(H,22,28)(H,24,27)/b10-7+/t17-,19+/m1/s1
• InChIKey: FSHKCXPVERXRQT-JWUWVAEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridazine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridazine-3-carboxamide
• Synonyms: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}pyridazine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.663921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25351563
• LogD (pH = 7.4): 0.97627103
• Log P: 1.0006863
• Molar Refractivity: 110.1818 cm^3
• Polarizability: 41.234013 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.42
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7