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

• ChemBase ID: 566341
• Molecular Formular: C26H30N6O
• Molecular Mass: 442.556
• Monoisotopic Mass: 442.24810961
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)C
• InChI: InChI=1S/C26H30N6O/c1-17(2)30-11-13-31(14-12-30)25(33)22-16-28-32(24(22)19-8-9-19)26-27-15-20-10-7-18-5-3-4-6-21(18)23(20)29-26/h3-6,15-17,19H,7-14H2,1-2H3
• InChIKey: QVSSBNFECBKGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1997912
• LogD (pH = 7.4): 3.718889
• Log P: 3.9523582
• Molar Refractivity: 130.5068 cm^3
• Polarizability: 49.951065 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.96
• LOG S: -5.0
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3