1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-propylpiperazine

• ChemBase ID: 578183
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC
• InChI: InChI=1S/C25H30N6O2/c1-4-9-29-10-12-30(13-11-29)24(32)22-16-27-31(17(22)2)25-26-15-19-6-5-18-14-20(33-3)7-8-21(18)23(19)28-25/h7-8,14-16H,4-6,9-13H2,1-3H3
• InChIKey: WRQWGJDVVGPJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-propylpiperazine
• IUPAC Traditional name: 1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-4-propylpiperazine
• Synonyms: 8-methoxy-2-{5-methyl-4-[(4-propyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6838511
• LogD (pH = 7.4): 3.2254784
• Log P: 3.476865
• Molar Refractivity: 129.8818 cm^3
• Polarizability: 49.506668 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: 3.78
• LOG S: -4.06
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2