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

• ChemBase ID: 336040
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CC(C)C)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-22(7-2)18(25)16-10-14(12-23(16)11-13(3)4)20-17(24)15-8-9-19-21(15)5/h8-9,13-14,16H,6-7,10-12H2,1-5H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: AEFQILAKHWJVQF-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-isobutyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5545175
• LogD (pH = 7.4): 0.1576809
• Log P: 0.65053797
• Molar Refractivity: 110.0866 cm^3
• Polarizability: 37.699207 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -3.02
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7