2-({2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 672942
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: c1(n(Cc2[nH]c(=O)c3c(n2)cccc3)ccn1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: O=c1[nH]c(Cn2ccnc2c2ccccc2Cn2cccn2)nc2c1cccc2
• InChI: InChI=1S/C22H18N6O/c29-22-18-8-3-4-9-19(18)25-20(26-22)15-27-13-11-23-21(27)17-7-2-1-6-16(17)14-28-12-5-10-24-28/h1-13H,14-15H2,(H,25,26,29)
• InChIKey: XVINGUJKXVZHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}methyl)-3H-quinazolin-4-one
• Synonyms: 2-({2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5892935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.192458
• LogD (pH = 7.4): 2.71101
• Log P: 2.7303247
• Molar Refractivity: 133.3579 cm^3
• Polarizability: 41.654087 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.43
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 5