N-(1-{4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide

• ChemBase ID: 317787
• Molecular Formular: C27H27N7O3
• Molecular Mass: 497.54838
• Monoisotopic Mass: 497.21753776
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)cc1
• Canonical SMILES: O=C(C1COCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C27H27N7O3/c35-26(20-9-14-37-17-20)31-21-15-30-34(16-21)22-7-5-19(6-8-22)27(36)33-12-10-32(11-13-33)25-23-3-1-2-4-24(23)28-18-29-25/h1-8,15-16,18,20H,9-14,17H2,(H,31,35)
• InChIKey: ZFZPKDCGTUAUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(1-{4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)oxolane-3-carboxamide
• Synonyms: N-[1-(4-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637356
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4451408
• LogD (pH = 7.4): 2.5106962
• Log P: 2.5116258
• Molar Refractivity: 141.7548 cm^3
• Polarizability: 53.694473 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.42
• LOG S: -6.29
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5