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

• ChemBase ID: 421904
• Molecular Formular: C23H20N6O
• Molecular Mass: 396.4445
• Monoisotopic Mass: 396.16985929
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCc1ncccc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NCc1ccccn1
• InChI: InChI=1S/C23H20N6O/c1-15-20(22(30)25-13-18-7-4-5-11-24-18)14-27-29(15)23-26-12-17-10-9-16-6-2-3-8-19(16)21(17)28-23/h2-8,11-12,14H,9-10,13H2,1H3,(H,25,30)
• InChIKey: IZFKOJJHBGOFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.254704
• LogD (pH = 7.4): 3.2724512
• Log P: 3.272683
• Molar Refractivity: 115.1327 cm^3
• Polarizability: 43.840214 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -6.32
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4