4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 640757
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H15N5O2/c25-18-15-7-1-2-8-16(15)22-17(23-18)19(26)20-12-13-5-3-6-14(11-13)24-10-4-9-21-24/h1-11H,12H2,(H,20,26)(H,22,23,25)
• InChIKey: NGSBSZLSZKRKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 4-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}-3H-quinazoline-2-carboxamide
• Synonyms: 4-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7900915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9580377
• LogD (pH = 7.4): 1.8313948
• Log P: 1.9600598
• Molar Refractivity: 98.878 cm^3
• Polarizability: 36.538845 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4