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

• ChemBase ID: 525566
• Molecular Formular: C29H28N6O2
• Molecular Mass: 492.57162
• Monoisotopic Mass: 492.22737417
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C29H28N6O2/c36-23-11-9-22(10-12-23)33-13-15-34(16-14-33)28(37)25-18-31-35(27(25)20-6-7-20)29-30-17-21-8-5-19-3-1-2-4-24(19)26(21)32-29/h1-4,9-12,17-18,20,36H,5-8,13-16H2
• InChIKey: WCFWLHPQSUVMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]phenol
• IUPAC Traditional name: 4-[4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)piperazin-1-yl]phenol
• Synonyms: 4-(4-{[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.298345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.736914
• LogD (pH = 7.4): 4.7655725
• Log P: 4.76653
• Molar Refractivity: 143.8188 cm^3
• Polarizability: 54.23189 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -7.65
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4