2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 862356
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-9-5-17(8-14(9,20)11-3-4-11)13(19)7-18-6-12(15)10(2)16-18/h6,9,11,20H,3-5,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: NCJFHNWSDMHUPG-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-cyclopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69654334
• LogD (pH = 7.4): 0.6966811
• Log P: 0.69668293
• Molar Refractivity: 87.1648 cm^3
• Polarizability: 29.650604 Å^3
• Polar Surface Area: 58.36 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: 1.49
• LOG S: -2.64
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3