N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 792502
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ncc2)C)C1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccnn1C
• InChI: InChI=1S/C16H25N5O3S/c1-4-17-15(23)13-9-11(10-21(13)14(22)6-8-25-3)19-16(24)12-5-7-18-20(12)2/h5,7,11,13H,4,6,8-10H2,1-3H3,(H,17,23)(H,19,24)/t11-,13-/m0/s1
• InChIKey: NCHJRQUVXHZRMO-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.88921183
• Log P: -0.8892116
• Molar Refractivity: 108.0495 cm^3
• Polarizability: 36.829994 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.436438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88922703

供应商提供(Chembridge)

• Log P: -1.42
• LOG S: -1.98
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2