1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(quinolin-6-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 622574
• Molecular Formular: C29H24N6O
• Molecular Mass: 472.54046
• Monoisotopic Mass: 472.20115942
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(nccc2)cc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C29H24N6O/c36-28(31-15-18-7-12-25-21(14-18)5-3-13-30-25)24-17-33-35(27(24)20-9-10-20)29-32-16-22-11-8-19-4-1-2-6-23(19)26(22)34-29/h1-7,12-14,16-17,20H,8-11,15H2,(H,31,36)
• InChIKey: HZMXYLRHKVCYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(quinolin-6-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(quinolin-6-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(6-quinolinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9539585
• LogD (pH = 7.4): 4.989828
• Log P: 4.9903073
• Molar Refractivity: 138.9265 cm^3
• Polarizability: 54.344543 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.17
• LOG S: -8.27
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5