1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)azepane

• ChemBase ID: 498157
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)N1CCCCCC1
• InChI: InChI=1S/C23H25N5O/c1-16-20(22(29)27-12-6-2-3-7-13-27)15-25-28(16)23-24-14-18-11-10-17-8-4-5-9-19(17)21(18)26-23/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3
• InChIKey: VYASILLATJRNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)azepane
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)azepane
• Synonyms: 2-[4-(1-azepanylcarbonyl)-5-methyl-1H-pyrazol-1-yl]-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.203012
• LogD (pH = 7.4): 4.203021
• Log P: 4.203021
• Molar Refractivity: 114.8389 cm^3
• Polarizability: 43.62819 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -5.38
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2