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

• ChemBase ID: 324644
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C
• InChI: InChI=1S/C22H25N5O/c1-14(2)10-11-23-21(28)19-13-25-27(15(19)3)22-24-12-17-9-8-16-6-4-5-7-18(16)20(17)26-22/h4-7,12-14H,8-11H2,1-3H3,(H,23,28)
• InChIKey: DXVSOWMSUSGMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.295319
• LogD (pH = 7.4): 4.295328
• Log P: 4.295328
• Molar Refractivity: 111.6214 cm^3
• Polarizability: 42.517178 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -6.57
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4