3-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 704857
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: c1([nH]nc(c1C)CC)C(=O)N[C@H]1C[C@H](N(C1)CCOC)C(=O)NCC
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C17H29N5O3/c1-5-13-11(3)15(21-20-13)17(24)19-12-9-14(16(23)18-6-2)22(10-12)7-8-25-4/h12,14H,5-10H2,1-4H3,(H,18,23)(H,19,24)(H,20,21)/t12-,14-/m0/s1
• InChIKey: UTXLHMDBYFVDCV-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.11
• LOG S: -2.12
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.1245235
• LogD (pH = 7.4): -0.06248721
• Log P: 4.2657932E-4
• Molar Refractivity: 96.7842 cm^3
• Polarizability: 36.5074 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.80006
• H Acceptors: 5