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

• ChemBase ID: 740805
• Molecular Formular: C24H26N6O
• Molecular Mass: 414.50284
• Monoisotopic Mass: 414.21680948
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C24H26N6O/c1-28-10-12-29(13-11-28)23(31)20-15-26-30(22(20)17-7-8-17)24-25-14-18-9-6-16-4-2-3-5-19(16)21(18)27-24/h2-5,14-15,17H,6-13H2,1H3
• InChIKey: QLMAXQZVUYPPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazole-4-carbonyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)-4-methylpiperazine
• Synonyms: 2-{5-cyclopropyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9412936
• LogD (pH = 7.4): 3.0976043
• Log P: 3.178975
• Molar Refractivity: 121.3394 cm^3
• Polarizability: 46.264153 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.13
• LOG S: -4.26
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3