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

• ChemBase ID: 826343
• Molecular Formular: C27H32N6O2
• Molecular Mass: 472.58198
• Monoisotopic Mass: 472.25867429
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H32N6O2/c1-35-18-24-23(26(34)32-14-12-31(13-15-32)21-7-3-4-8-21)17-29-33(24)27-28-16-20-11-10-19-6-2-5-9-22(19)25(20)30-27/h2,5-6,9,16-17,21H,3-4,7-8,10-15,18H2,1H3
• InChIKey: HNIGEWDGMILLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-1H-pyrazole-4-carbonyl)-4-cyclopentylpiperazine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)pyrazole-4-carbonyl)-4-cyclopentylpiperazine
• Synonyms: 2-[4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5643418
• LogD (pH = 7.4): 3.257434
• Log P: 3.7061243
• Molar Refractivity: 136.8541 cm^3
• Polarizability: 52.554043 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.44
• LOG S: -4.5
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4