5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 845982
• Molecular Formular: C26H24N6O2
• Molecular Mass: 452.50776
• Monoisotopic Mass: 452.19607404
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H24N6O2/c1-34-20-8-9-21-18(11-20)6-7-19-14-29-26(31-23(19)21)32-24(17-4-5-17)22(15-30-32)25(33)28-13-16-3-2-10-27-12-16/h2-3,8-12,14-15,17H,4-7,13H2,1H3,(H,28,33)
• InChIKey: CRDITLLDXBMTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396535
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3847737
• LogD (pH = 7.4): 3.456295
• Log P: 3.457309
• Molar Refractivity: 129.3115 cm^3
• Polarizability: 49.304455 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: 2.7
• LOG S: -6.66
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 5