1-{5H,6H-benzo[h]quinazolin-2-yl}-N-cyclopentyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 643464
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(C(=O)NC2CCCC2)cn1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NC1CCCC1
• InChI: InChI=1S/C22H23N5O/c1-14-19(21(28)25-17-7-3-4-8-17)13-24-27(14)22-23-12-16-11-10-15-6-2-5-9-18(15)20(16)26-22/h2,5-6,9,12-13,17H,3-4,7-8,10-11H2,1H3,(H,25,28)
• InChIKey: BFSJEFPBRGVZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.039103
• LogD (pH = 7.4): 4.0391116
• Log P: 4.039112
• Molar Refractivity: 109.6124 cm^3
• Polarizability: 41.784687 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -6.41
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3