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

• ChemBase ID: 544261
• Molecular Formular: C12H15F3N4O
• Molecular Mass: 288.2689096
• Monoisotopic Mass: 288.11979578
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N4O/c13-12(14,15)10-3-9(17-18-10)11(20)19-4-7(6-1-2-6)8(16)5-19/h3,6-8H,1-2,4-5,16H2,(H,17,18)/t7-,8+/m1/s1
• InChIKey: CAWIJYZJPODXDN-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.30243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3052619
• LogD (pH = 7.4): -1.2471234
• Log P: -0.4808885
• Molar Refractivity: 66.3766 cm^3
• Polarizability: 24.237926 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.13
• LOG S: -2.5
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3