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

• ChemBase ID: 474536
• Molecular Formular: C24H28N6O2
• Molecular Mass: 432.51812
• Monoisotopic Mass: 432.22737417
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N1CCN(CC1)CC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C24H28N6O2/c1-3-28-10-12-29(13-11-28)23(31)20-15-26-30(21(20)16-32-2)24-25-14-18-9-8-17-6-4-5-7-19(17)22(18)27-24/h4-7,14-15H,3,8-13,16H2,1-2H3
• InChIKey: IHOLZMVZGGBSTD-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-ethylpiperazine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)pyrazole-4-carbonyl)-4-ethylpiperazine
• Synonyms: 2-[4-[(4-ethyl-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): 1.266275
• LogD (pH = 7.4): 2.5816047
• Log P: 2.7082303
• Molar Refractivity: 125.1895 cm^3
• Polarizability: 47.756832 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: 2.72
• LOG S: -3.23
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3