4-[4-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 566100
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-3-25-14(2)12-17(22-25)19(26)24-10-8-23(9-11-24)18-15-6-4-5-7-16(15)20-13-21-18/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: QEUBXLYXDOWIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(1-ethyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-{4-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3593526
• LogD (pH = 7.4): 2.4249263
• Log P: 2.425832
• Molar Refractivity: 112.9641 cm^3
• Polarizability: 38.43013 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.15
• LOG S: -2.94
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3