4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}quinazoline

• ChemBase ID: 618906
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-14(2)17-12-18(24(3)23-17)20(27)26-10-8-25(9-11-26)19-15-6-4-5-7-16(15)21-13-22-19/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: PWYMWABXSMDRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-[4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-{4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7119563
• LogD (pH = 7.4): 2.7775993
• Log P: 2.7785058
• Molar Refractivity: 117.1082 cm^3
• Polarizability: 40.26759 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: 0.19
• LOG S: -3.33
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3