1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 861218
• Molecular Formular: C14H21ClN4O
• Molecular Mass: 296.79574
• Monoisotopic Mass: 296.14038899
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H21ClN4O/c1-8-14(15)9(2)19(17-8)7-13(20)18-5-11(10-3-4-10)12(16)6-18/h10-12H,3-7,16H2,1-2H3/t11-,12+/m1/s1
• InChIKey: RKYWQNROMCWCKB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
• Synonyms: (3R*,4S*)-1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6265857
• LogD (pH = 7.4): -1.621909
• Log P: 0.35287833
• Molar Refractivity: 89.4878 cm^3
• Polarizability: 30.44374 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: 1.76
• LOG S: -2.87
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3