3-(3-methoxyphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 368659
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H19N5O3/c1-29-14-6-4-5-13(11-14)19-16(12-23-26-19)20(27)22-10-9-18-24-17-8-3-2-7-15(17)21(28)25-18/h2-8,11-12H,9-10H2,1H3,(H,22,27)(H,23,26)(H,24,25,28)
• InChIKey: LVITVAIOMLPFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521717
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.935563
• LogD (pH = 7.4): 1.9360131
• Log P: 1.9389329
• Molar Refractivity: 110.4781 cm^3
• Polarizability: 41.37361 Å^3
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.55
• LOG S: -3.36
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 6