N-[(3R,4S)-4-cyclopropyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 651009
• Molecular Formular: C15H19F3N4O2
• Molecular Mass: 344.3321696
• Monoisotopic Mass: 344.14601053
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c1-8(23)19-11-7-22(6-10(11)9-3-4-9)14(24)12-5-13(15(16,17)18)20-21(12)2/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,23)/t10-,11+/m1/s1
• InChIKey: DUBFEZKNQNYISE-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-((3R*,4S*)-4-cyclopropyl-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60004807
• LogD (pH = 7.4): 0.6000481
• Log P: 0.6000483
• Molar Refractivity: 91.0364 cm^3
• Polarizability: 29.406178 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.67
• LOG S: -2.45
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4