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

• ChemBase ID: 819026
• Molecular Formular: C26H30N6O
• Molecular Mass: 442.556
• Monoisotopic Mass: 442.24810961
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C26H30N6O/c1-2-11-30-12-14-31(15-13-30)25(33)22-17-28-32(24(22)19-8-9-19)26-27-16-20-10-7-18-5-3-4-6-21(18)23(20)29-26/h3-6,16-17,19H,2,7-15H2,1H3
• InChIKey: DMQMPQUSDOFCLV-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-propylpiperazine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)-4-propylpiperazine
• Synonyms: 2-{5-cyclopropyl-4-[(4-propyl-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): 2.2756944
• LogD (pH = 7.4): 3.8116217
• Log P: 4.0583057
• Molar Refractivity: 130.612 cm^3
• Polarizability: 49.951065 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.18
• LOG S: -5.07
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3