N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 624986
• Molecular Formular: C15H20F3N5O2
• Molecular Mass: 359.3468096
• Monoisotopic Mass: 359.15690957
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C15H20F3N5O2/c1-22-11(4-12(21-22)15(16,17)18)14(25)20-10-6-23(7-13(19)24)5-9(10)8-2-3-8/h4,8-10H,2-3,5-7H2,1H3,(H2,19,24)(H,20,25)/t9-,10+/m1/s1
• InChIKey: LWQGXHRLPXYTGN-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3912113
• LogD (pH = 7.4): -0.08070808
• Log P: 0.044194665
• Molar Refractivity: 94.672 cm^3
• Polarizability: 30.927382 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.92
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6