3-{2-[4-(1H-pyrazol-3-yl)benzoyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase ID: 530875
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(c2n(ccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCn2c(C1c1cccnc1)ccc2)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C22H19N5O/c28-22(17-7-5-16(6-8-17)19-9-11-24-25-19)27-14-13-26-12-2-4-20(26)21(27)18-3-1-10-23-15-18/h1-12,15,21H,13-14H2,(H,24,25)
• InChIKey: PDYLOUMRUADDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1H-pyrazol-3-yl)benzoyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC Traditional name: 3-{2-[4-(1H-pyrazol-3-yl)benzoyl]-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• Synonyms: 2-[4-(1H-pyrazol-3-yl)benzoyl]-1-(3-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8885827
• LogD (pH = 7.4): 2.9507074
• Log P: 2.951575
• Molar Refractivity: 107.6839 cm^3
• Polarizability: 41.713387 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -2.21
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3