1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 693882
• Molecular Formular: C27H26N6O
• Molecular Mass: 450.53494
• Monoisotopic Mass: 450.21680948
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCc1ncccc1C
• InChI: InChI=1S/C27H26N6O/c1-17-5-4-13-28-23(17)12-14-29-26(34)22-16-31-33(25(22)19-9-10-19)27-30-15-20-11-8-18-6-2-3-7-21(18)24(20)32-27/h2-7,13,15-16,19H,8-12,14H2,1H3,(H,29,34)
• InChIKey: UMHQWZIJIXMMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(3-methylpyridin-2-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.315704
• LogD (pH = 7.4): 4.444937
• Log P: 4.446886
• Molar Refractivity: 132.0667 cm^3
• Polarizability: 50.405296 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.36
• LOG S: -7.87
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6