3-[1-(4-cyclopropanecarbonylphenyl)-1H-pyrazol-3-yl]pyridine

• ChemBase ID: 791358
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: n1n(ccc1c1cnccc1)c1ccc(C(=O)C2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccc(n1)c1cccnc1)C1CC1
• InChI: InChI=1S/C18H15N3O/c22-18(13-3-4-13)14-5-7-16(8-6-14)21-11-9-17(20-21)15-2-1-10-19-12-15/h1-2,5-13H,3-4H2
• InChIKey: RKSXXDBIKIFDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-cyclopropanecarbonylphenyl)-1H-pyrazol-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(4-cyclopropanecarbonylphenyl)pyrazol-3-yl]pyridine
• Synonyms: cyclopropyl[4-(3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.191172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1932576
• LogD (pH = 7.4): 3.2116702
• Log P: 3.2119114
• Molar Refractivity: 84.829 cm^3
• Polarizability: 34.20507 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -3.98
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4