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

• ChemBase ID: 532156
• Molecular Formular: C27H26N6O2
• Molecular Mass: 466.53434
• Monoisotopic Mass: 466.2117241
• SMILES: n1(c(c(cn1)C(=O)NCCCOc1cnccc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCCOc1cccnc1
• InChI: InChI=1S/C27H26N6O2/c34-26(29-13-4-14-35-21-6-3-12-28-16-21)23-17-31-33(25(23)19-9-10-19)27-30-15-20-11-8-18-5-1-2-7-22(18)24(20)32-27/h1-3,5-7,12,15-17,19H,4,8-11,13-14H2,(H,29,34)
• InChIKey: YKHGKCZQFBDFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5246515
• LogD (pH = 7.4): 3.5935438
• Log P: 3.5945165
• Molar Refractivity: 133.6533 cm^3
• Polarizability: 51.15438 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.7
• LOG S: -7.26
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 8