1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 739119
• Molecular Formular: C24H26N6O2
• Molecular Mass: 430.50224
• Monoisotopic Mass: 430.2117241
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C24H26N6O2/c1-16-20(23(32)25-11-5-13-29-12-4-8-21(29)31)15-27-30(16)24-26-14-18-10-9-17-6-2-3-7-19(17)22(18)28-24/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,25,32)
• InChIKey: BCLLCGGJBXIFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2169025
• LogD (pH = 7.4): 2.2169113
• Log P: 2.2169118
• Molar Refractivity: 123.2502 cm^3
• Polarizability: 46.673634 Å^3
• Polar Surface Area: 93.01 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: 2.19
• LOG S: -5.31
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6