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

• ChemBase ID: 696888
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CCC(CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)O
• InChI: InChI=1S/C23H25N5O2/c1-2-17(29)12-24-22(30)19-13-26-28(21(19)15-8-9-15)23-25-11-16-10-7-14-5-3-4-6-18(14)20(16)27-23/h3-6,11,13,15,17,29H,2,7-10,12H2,1H3,(H,24,30)
• InChIKey: COZWZOUXEXQADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.357168
• LogD (pH = 7.4): 3.3571746
• Log P: 3.3571749
• Molar Refractivity: 115.6277 cm^3
• Polarizability: 44.24038 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.47
• LOG S: -6.25
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5