(3R,4S)-4-propyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 663165
• Molecular Formular: C12H17F3N4O
• Molecular Mass: 290.2847896
• Monoisotopic Mass: 290.13544584
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O/c1-2-3-7-5-19(6-8(7)16)11(20)9-4-10(18-17-9)12(13,14)15/h4,7-8H,2-3,5-6,16H2,1H3,(H,17,18)/t7-,8-/m0/s1
• InChIKey: ZCTNLRGFZCHLRU-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.303077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6849077
• LogD (pH = 7.4): -0.6315134
• Log P: 0.13638495
• Molar Refractivity: 68.2312 cm^3
• Polarizability: 24.925867 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -1.8
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4