1-[2-(1H-pyrazol-1-yl)benzoyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase ID: 732120
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: N12C(N(C(=O)c3c(n4nccc4)cccc3)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: O=C(N1CCCN2C1c1ccccc1C2=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H18N4O2/c26-20-16-8-2-1-7-15(16)19-23(20)12-6-13-24(19)21(27)17-9-3-4-10-18(17)25-14-5-11-22-25/h1-5,7-11,14,19H,6,12-13H2
• InChIKey: NFYAUKALYCFHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)benzoyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC Traditional name: 1-[2-(pyrazol-1-yl)benzoyl]-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• Synonyms: 1-[2-(1H-pyrazol-1-yl)benzoyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7673
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4222538
• LogD (pH = 7.4): 2.4223094
• Log P: 2.42231
• Molar Refractivity: 102.4409 cm^3
• Polarizability: 38.56885 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.74
• LOG S: -2.44
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2