4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

• ChemBase ID: 403529
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2[nH]c(=O)c3c(n2)cccc3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H21N5O2/c1-14-13-15(2)27(26-14)17-9-7-16(8-10-17)21(28)23-12-11-20-24-19-6-4-3-5-18(19)22(29)25-20/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29)
• InChIKey: QOQSMAUDWACLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.171457
• LogD (pH = 7.4): 2.1750362
• Log P: 2.1760945
• Molar Refractivity: 113.6662 cm^3
• Polarizability: 41.690502 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -4.13
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5