2-{5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 684733
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(C(=O)N2[C@@H](CO)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C15H17N3O3/c19-9-10-4-3-7-18(10)15(21)13-8-12(16-17-13)11-5-1-2-6-14(11)20/h1-2,5-6,8,10,19-20H,3-4,7,9H2,(H,16,17)/t10-/m1/s1
• InChIKey: BAHUVJVEIJERQJ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-(5-{[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.801258
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.000173
• LogD (pH = 7.4): 0.98365754
• Log P: 1.0003963
• Molar Refractivity: 78.7433 cm^3
• Polarizability: 30.6338 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.4
• LOG S: -0.83
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3