ethyl 3-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazol-4-yl)formamido]propanoate

• ChemBase ID: 817728
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C22H23N5O3/c1-3-30-19(28)10-11-23-21(29)18-13-25-27(14(18)2)22-24-12-16-9-8-15-6-4-5-7-17(15)20(16)26-22/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,29)
• InChIKey: STGTZRLGLQBAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazol-4-yl)formamido]propanoate
• IUPAC Traditional name: ethyl 3-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazol-4-yl)formamido]propanoate
• Synonyms: ethyl N-{[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58379
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9020991
• LogD (pH = 7.4): 2.902108
• Log P: 2.9021082
• Molar Refractivity: 113.5009 cm^3
• Polarizability: 43.27928 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.92
• LOG S: -6.45
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 5