N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-5,7-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 384565
• Molecular Formular: C26H30ClN5O4
• Molecular Mass: 512.0005
• Monoisotopic Mass: 511.19863215
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1nn2c(c1)nc(cc2C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H30ClN5O4/c1-16(27)15-36-23-12-19(8-9-22(23)35-4)14-31(21-7-5-6-10-28-25(21)33)26(34)20-13-24-29-17(2)11-18(3)32(24)30-20/h8-9,11-13,21H,1,5-7,10,14-15H2,2-4H3,(H,28,33)/t21-/m0/s1
• InChIKey: DBQXYJLELRPXSJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-5,7-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-5,7-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-5,7-dimethyl-N-[(3S)-2-oxo-3-azepanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.206597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0019252
• LogD (pH = 7.4): 3.0019288
• Log P: 3.0019295
• Molar Refractivity: 148.1233 cm^3
• Polarizability: 52.085773 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.15
• LOG S: -5.19
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 7