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

• ChemBase ID: 579980
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C22H21N5O/c1-2-11-23-21(28)18-13-25-27(20(18)15-8-9-15)22-24-12-16-10-7-14-5-3-4-6-17(14)19(16)26-22/h2-6,12-13,15H,1,7-11H2,(H,23,28)
• InChIKey: MRFKUILDSXFLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8394225
• LogD (pH = 7.4): 3.839429
• Log P: 3.8394294
• Molar Refractivity: 109.5553 cm^3
• Polarizability: 41.544254 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -6.32
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5