4-[4-(3-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 779063
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-2-5-17-15(12-22-23-17)19(26)25-10-8-24(9-11-25)18-14-6-3-4-7-16(14)20-13-21-18/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,22,23)
• InChIKey: OHFJHEBBZBMLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5697854
• LogD (pH = 7.4): 2.6354659
• Log P: 2.636411
• Molar Refractivity: 102.0412 cm^3
• Polarizability: 38.50546 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.74
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4