4-[1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridine

• ChemBase ID: 482469
• Molecular Formular: C30H26N6O2
• Molecular Mass: 502.56644
• Monoisotopic Mass: 502.2117241
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)c1occc1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C30H26N6O2/c37-29(35-15-11-21(12-16-35)20-9-13-31-14-10-20)25-19-33-36(28(25)26-6-3-17-38-26)30-32-18-23-8-7-22-4-1-2-5-24(22)27(23)34-30/h1-6,9-10,13-14,17-19,21H,7-8,11-12,15-16H2
• InChIKey: GIDWHULRALQRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 4-[1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)pyrazole-4-carbonyl)piperidin-4-yl]pyridine
• Synonyms: 2-(5-(2-furyl)-4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2743726
• LogD (pH = 7.4): 4.387799
• Log P: 4.389515
• Molar Refractivity: 144.9795 cm^3
• Polarizability: 56.553585 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.32
• LOG S: -7.42
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4