3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 331331
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H19N5O2/c27-20(10-13-25-15-23-19-5-2-1-4-18(19)21(25)28)22-14-16-6-8-17(9-7-16)26-12-3-11-24-26/h1-9,11-12,15H,10,13-14H2,(H,22,27)
• InChIKey: UNVPATJVIPCSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(4-oxoquinazolin-3(4H)-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.057508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8879774
• LogD (pH = 7.4): 1.8904079
• Log P: 1.890439
• Molar Refractivity: 108.2733 cm^3
• Polarizability: 40.220734 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.13
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6