2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 565214
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H20ClN3O2/c1-8-5-16(7-13(8,4)19)11(18)6-17-10(3)12(14)9(2)15-17/h8,19H,5-7H2,1-4H3/t8-,13+/m1/s1
• InChIKey: UKEMDZZDEAZHPO-OQPBUACISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.64
• Polar Surface Area: 58.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.369356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4720248
• LogD (pH = 7.4): 0.47246924
• Log P: 0.47247496
• Molar Refractivity: 85.1211 cm^3
• Polarizability: 28.45761 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2