1-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 697080
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)CCC)cn(nc1)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnn(c1)CC)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-6-13-10-19(7-8-24(3,22)23)12-15(13)18-16(21)14-9-17-20(5-2)11-14/h9,11,13,15H,4-8,10,12H2,1-3H3,(H,18,21)/t13-,15-/m0/s1
• InChIKey: NDFAIKYOPOHZMG-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.507041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2802151
• LogD (pH = 7.4): -0.21604449
• Log P: -0.15277
• Molar Refractivity: 105.9566 cm^3
• Polarizability: 37.009174 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.15
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8