5-chloro-3-[(3-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 357358
• Molecular Formular: C13H11ClN4O
• Molecular Mass: 274.70564
• Monoisotopic Mass: 274.06213867
• SMILES: n1(c(=O)c2c(nc1)cccc2Cl)Cc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)Cn1cnc2c(c1=O)c(Cl)ccc2
• InChI: InChI=1S/C13H11ClN4O/c1-8-5-9(17-16-8)6-18-7-15-11-4-2-3-10(14)12(11)13(18)19/h2-5,7H,6H2,1H3,(H,16,17)
• InChIKey: LVEJGORWMBCJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[(3-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-3-[(5-methyl-2H-pyrazol-3-yl)methyl]quinazolin-4-one
• Synonyms: 5-chloro-3-[(3-methyl-1H-pyrazol-5-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6311303
• LogD (pH = 7.4): 1.6324737
• Log P: 1.632491
• Molar Refractivity: 75.3699 cm^3
• Polarizability: 26.916325 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.4
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2