4-{5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 655508
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2C(COCC)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CCOCC1CCCN1C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C17H21N3O3/c1-2-23-11-13-4-3-9-20(13)17(22)16-10-15(18-19-16)12-5-7-14(21)8-6-12/h5-8,10,13,21H,2-4,9,11H2,1H3,(H,18,19)
• InChIKey: QTTNDEUJBOHPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 4-(5-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.132427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0002096
• LogD (pH = 7.4): 1.9924572
• Log P: 2.0003307
• Molar Refractivity: 88.2431 cm^3
• Polarizability: 34.37843 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.26
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5