N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 459495
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)NCC)n(ncc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1ccnn1CC
• InChI: InChI=1S/C20H27N5O2/c1-3-21-19(26)18-12-16(14-24(18)13-15-8-6-5-7-9-15)23-20(27)17-10-11-22-25(17)4-2/h5-11,16,18H,3-4,12-14H2,1-2H3,(H,21,26)(H,23,27)/t16-,18-/m0/s1
• InChIKey: GMHAUFONGXTKSQ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-ethylpyrazole-3-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-{[(1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3496524
• LogD (pH = 7.4): 0.8221352
• Log P: 0.90703183
• Molar Refractivity: 116.0583 cm^3
• Polarizability: 39.91522 Å^3
• Polar Surface Area: 79.26 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: -0.18
• LOG S: -3.05
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7