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

• ChemBase ID: 498804
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H18N6O/c27-20(18-14-5-1-4-8-17(14)23-24-18)26-11-9-25(10-12-26)19-15-6-2-3-7-16(15)21-13-22-19/h1-8,13H,9-12H2,(H,23,24)
• InChIKey: SUGPIXPTPSCJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(1H-indazol-3-ylcarbonyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.69818
• LogD (pH = 7.4): 2.763082
• Log P: 2.7646644
• Molar Refractivity: 104.1775 cm^3
• Polarizability: 40.589504 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -3.36
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2