1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-ol

• ChemBase ID: 573731
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C14H15N3O2/c18-13-4-5-17(9-13)14(19)11-3-1-2-10(6-11)12-7-15-16-8-12/h1-3,6-8,13,18H,4-5,9H2,(H,15,16)
• InChIKey: BNTRDEGCYAOOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-ol
• Synonyms: 1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.48074636
• Log P: 0.48074746
• Molar Refractivity: 72.6123 cm^3
• Polarizability: 28.169706 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.363738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48066458

供应商提供(Chembridge)

• Log P: -0.64
• LOG S: -1.84
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2