N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 463884
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCS(=O)(=O)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-3-12-8-14(19-18-12)16(21)17-15-10-20(6-7-24(2,22)23)9-13(15)11-4-5-11/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,17,21)(H,18,19)/t13-,15+/m1/s1
• InChIKey: PMEXEIFYWYAOJM-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-5-ethyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-ethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.809452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7096016
• LogD (pH = 7.4): -0.58018446
• Log P: -0.50262237
• Molar Refractivity: 93.2333 cm^3
• Polarizability: 36.294434 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.56
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7