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

• ChemBase ID: 719066
• Molecular Formular: C26H21F3N6O
• Molecular Mass: 490.4797496
• Monoisotopic Mass: 490.17289398
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C26H21F3N6O/c27-26(28,29)23(18-5-3-11-30-12-18)34-24(36)20-14-32-35(22(20)16-8-9-16)25-31-13-17-10-7-15-4-1-2-6-19(15)21(17)33-25/h1-6,11-14,16,23H,7-10H2,(H,34,36)
• InChIKey: JHHALFSONKBTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -7.62
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 3.85

JChem

• Molar Refractivity: 127.9686 cm^3
• Polarizability: 47.796463 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.380515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.568784
• LogD (pH = 7.4): 4.629004
• Log P: 4.6298437