(3R,4S)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 840412
• Molecular Formular: C12H18F2N4O
• Molecular Mass: 272.2943264
• Monoisotopic Mass: 272.14486766
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C12H18F2N4O/c1-2-3-8-6-17(7-9(8)15)11(19)10-4-5-18(16-10)12(13)14/h4-5,8-9,12H,2-3,6-7,15H2,1H3/t8-,9-/m0/s1
• InChIKey: DMNGGPUMDNHATM-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4485426
• LogD (pH = 7.4): -0.45050326
• Log P: 1.5313858
• Molar Refractivity: 77.6049 cm^3
• Polarizability: 25.072285 Å^3
• Polar Surface Area: 64.15 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: -0.54
• LOG S: -2.04
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4