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

• ChemBase ID: 731680
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C23H25N5O2/c1-30-12-4-11-24-22(29)19-14-26-28(21(19)16-8-9-16)23-25-13-17-10-7-15-5-2-3-6-18(15)20(17)27-23/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,24,29)
• InChIKey: CQIHVLUSZAILML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.121157
• LogD (pH = 7.4): 3.1211634
• Log P: 3.1211638
• Molar Refractivity: 116.3015 cm^3
• Polarizability: 44.313168 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.57
• LOG S: -6.26
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6