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

• ChemBase ID: 758839
• Molecular Formular: C23H29ClN4O4
• Molecular Mass: 460.95376
• Monoisotopic Mass: 460.18773311
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(OCC(=C)Cl)c(cc2)OC)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1cc(nn1C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H29ClN4O4/c1-15(24)14-32-21-12-17(8-9-20(21)31-4)13-28(18-7-5-6-10-25-22(18)29)23(30)19-11-16(2)26-27(19)3/h8-9,11-12,18H,1,5-7,10,13-14H2,2-4H3,(H,25,29)/t18-/m0/s1
• InChIKey: YDFVYBMOPCTFBJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.368803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0845351
• LogD (pH = 7.4): 2.0846503
• Log P: 2.0846522
• Molar Refractivity: 134.4109 cm^3
• Polarizability: 46.830784 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -5.38
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7