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

• ChemBase ID: 616583
• Molecular Formular: C24H22N6O
• Molecular Mass: 410.47108
• Monoisotopic Mass: 410.18550935
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCc1ccncc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NCCc1ccncc1
• InChI: InChI=1S/C24H22N6O/c1-16-21(23(31)26-13-10-17-8-11-25-12-9-17)15-28-30(16)24-27-14-19-7-6-18-4-2-3-5-20(18)22(19)29-24/h2-5,8-9,11-12,14-15H,6-7,10,13H2,1H3,(H,26,31)
• InChIKey: MNGYRFPKTXGZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.363568
• LogD (pH = 7.4): 3.4781356
• Log P: 3.4798722
• Molar Refractivity: 120.4099 cm^3
• Polarizability: 45.684658 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: 2.65
• LOG S: -6.55
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5