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

• ChemBase ID: 397525
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c24-15-7-5-13(6-8-15)16-11-17(22-21-16)19(25)23-10-2-4-18(23)14-3-1-9-20-12-14/h1,3,5-9,11-12,18,24H,2,4,10H2,(H,21,22)
• InChIKey: KWNNUXJFNMAHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.128592
• LogD (pH = 7.4): 2.1884444
• Log P: 2.197299
• Molar Refractivity: 94.9067 cm^3
• Polarizability: 36.8543 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -1.05
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3