N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 332597
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n[nH]cc2)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H27N5O4/c1-4-21(5-2)17(25)14-9-12(10-22(14)15(23)11-26-6-3)19-16(24)13-7-8-18-20-13/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,18,20)(H,19,24)/t12-,14+/m1/s1
• InChIKey: CUURZUIBXVQWCC-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: (4R)-1-(ethoxyacetyl)-N,N-diethyl-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.424316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8420646
• LogD (pH = 7.4): -0.846068
• Log P: -0.84201133
• Molar Refractivity: 96.3501 cm^3
• Polarizability: 36.408527 Å^3
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.45
• LOG S: -1.94
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 8