1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 550473
• Molecular Formular: C26H20N6O2
• Molecular Mass: 448.476
• Monoisotopic Mass: 448.16477391
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCc1ccccn1
• InChI: InChI=1S/C26H20N6O2/c33-25(28-15-19-7-3-4-12-27-19)21-16-30-32(24(21)22-9-5-13-34-22)26-29-14-18-11-10-17-6-1-2-8-20(17)23(18)31-26/h1-9,12-14,16H,10-11,15H2,(H,28,33)
• InChIKey: MBFOLRJRNAWKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.682624
• LogD (pH = 7.4): 3.7003627
• Log P: 3.7005947
• Molar Refractivity: 127.3876 cm^3
• Polarizability: 49.90929 Å^3
• Polar Surface Area: 98.73 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: 3.58
• LOG S: -7.09
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5