1-[3-({3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 635140
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O4/c1-12(23)13-4-2-6-16(8-13)25-11-14-9-17(20-19-14)18(24)21-7-3-5-15(21)10-22/h2,4,6,8-9,15,22H,3,5,7,10-11H2,1H3,(H,19,20)/t15-/m0/s1
• InChIKey: GBVCFKXDCKCUMN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• Synonyms: 1-{3-[(3-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78117317
• LogD (pH = 7.4): 0.7802959
• Log P: 0.78118557
• Molar Refractivity: 93.1048 cm^3
• Polarizability: 34.966663 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -4.03
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6