1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-1H-pyrazole-4-carbonyl)-4-methylpiperazine

• ChemBase ID: 571545
• Molecular Formular: C23H26N6O2
• Molecular Mass: 418.49154
• Monoisotopic Mass: 418.2117241
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N1CCN(CC1)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H26N6O2/c1-27-9-11-28(12-10-27)22(30)19-14-25-29(20(19)15-31-2)23-24-13-17-8-7-16-5-3-4-6-18(16)21(17)26-23/h3-6,13-14H,7-12,15H2,1-2H3
• InChIKey: UWJDGFURGARPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-1H-pyrazole-4-carbonyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)pyrazole-4-carbonyl)-4-methylpiperazine
• Synonyms: 2-{5-(methoxymethyl)-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1581535
• LogD (pH = 7.4): 2.277811
• Log P: 2.3514223
• Molar Refractivity: 120.4409 cm^3
• Polarizability: 45.914898 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.06
• LOG S: -2.87
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3