(3R,4S)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 849259
• Molecular Formular: C13H19F3N4O
• Molecular Mass: 304.3113696
• Monoisotopic Mass: 304.15109591
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1cc(nn1C)C(F)(F)F)C
• InChI: InChI=1S/C13H19F3N4O/c1-7(2)8-5-20(6-9(8)17)12(21)10-4-11(13(14,15)16)18-19(10)3/h4,7-9H,5-6,17H2,1-3H3/t8-,9+/m1/s1
• InChIKey: BZJODMJZTSPKNM-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7341158
• LogD (pH = 7.4): -0.730082
• Log P: 1.2449276
• Molar Refractivity: 83.3948 cm^3
• Polarizability: 26.65691 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.23
• LOG S: -2.93
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3