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

• ChemBase ID: 773329
• Molecular Formular: C24H22N6O2
• Molecular Mass: 426.47048
• Monoisotopic Mass: 426.18042397
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H22N6O2/c1-32-15-21-20(23(31)26-13-18-7-4-5-11-25-18)14-28-30(21)24-27-12-17-10-9-16-6-2-3-8-19(16)22(17)29-24/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,26,31)
• InChIKey: JMBMWSFATNMGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.850928
• LogD (pH = 7.4): 2.868667
• Log P: 2.8688993
• Molar Refractivity: 121.4276 cm^3
• Polarizability: 46.443905 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.03
• LOG S: -5.83
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 5