N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 856700
• Molecular Formular: C24H26ClN5O4
• Molecular Mass: 483.94734
• Monoisotopic Mass: 483.16733202
• SMILES: c1(c2n(nc1)cccn2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1cnn2c1nccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H26ClN5O4/c1-16(25)15-34-21-12-17(7-8-20(21)33-2)14-29(19-6-3-4-9-27-23(19)31)24(32)18-13-28-30-11-5-10-26-22(18)30/h5,7-8,10-13,19H,1,3-4,6,9,14-15H2,2H3,(H,27,31)/t19-/m0/s1
• InChIKey: XDXYHEHQVONAPP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17762
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2851443
• LogD (pH = 7.4): 2.285147
• Log P: 2.2851477
• Molar Refractivity: 138.7541 cm^3
• Polarizability: 48.57104 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.15
• LOG S: -4.61
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 7