1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[3-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 598226
• Molecular Formular: C27H26N6O
• Molecular Mass: 450.53494
• Monoisotopic Mass: 450.21680948
• SMILES: n1(c(c(cn1)C(=O)NCCCc1cnccc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCCc1cccnc1
• InChI: InChI=1S/C27H26N6O/c34-26(29-14-4-6-18-5-3-13-28-15-18)23-17-31-33(25(23)20-10-11-20)27-30-16-21-12-9-19-7-1-2-8-22(19)24(21)32-27/h1-3,5,7-8,13,15-17,20H,4,6,9-12,14H2,(H,29,34)
• InChIKey: JOMQAZRTBJDGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[3-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[3-(pyridin-3-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[3-(3-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2557473
• LogD (pH = 7.4): 4.3468785
• Log P: 4.3482103
• Molar Refractivity: 132.2043 cm^3
• Polarizability: 50.48259 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.29
• LOG S: -7.69
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7