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

• ChemBase ID: 472148
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N1CCN(CC1)CCC
• InChI: InChI=1S/C25H30N6O2/c1-3-10-29-11-13-30(14-12-29)24(32)21-16-27-31(22(21)17-33-2)25-26-15-19-9-8-18-6-4-5-7-20(18)23(19)28-25/h4-7,15-16H,3,8-14,17H2,1-2H3
• InChIKey: CBXCRGZOZTWIQI-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-propylpiperazine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)pyrazole-4-carbonyl)-4-propylpiperazine
• Synonyms: 2-{5-(methoxymethyl)-4-[(4-propyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 0
• Log P: 3.25
• LOG S: -3.68

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4942179
• LogD (pH = 7.4): 3.004112
• Log P: 3.2307527
• Molar Refractivity: 129.7135 cm^3
• Polarizability: 49.59911 Å^3
• Polar Surface Area: 76.38 Å^2