1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)piperazine

• ChemBase ID: 377665
• Molecular Formular: C24H28N6O
• Molecular Mass: 416.51872
• Monoisotopic Mass: 416.23245955
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C
• InChI: InChI=1S/C24H28N6O/c1-16(2)28-10-12-29(13-11-28)23(31)21-15-26-30(17(21)3)24-25-14-19-9-8-18-6-4-5-7-20(18)22(19)27-24/h4-7,14-16H,8-13H2,1-3H3
• InChIKey: RORXURVGPKZFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-4-isopropylpiperazine
• Synonyms: 2-{4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 0
• Log P: 3.52
• LOG S: -4.23

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7653651
• LogD (pH = 7.4): 3.2904954
• Log P: 3.5285888
• Molar Refractivity: 123.3134 cm^3
• Polarizability: 46.99721 Å^3
• Polar Surface Area: 67.15 Å^2