2-(azepan-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 591379
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)CN1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)CN1CCCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-25-17-8-6-15(7-9-17)19-16(13-21-22-19)12-20-18(24)14-23-10-4-2-3-5-11-23/h6-9,13H,2-5,10-12,14H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DLRVYUYJDGJWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-azepan-1-yl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38767442
• LogD (pH = 7.4): 1.3861393
• Log P: 2.2838826
• Molar Refractivity: 99.062 cm^3
• Polarizability: 39.181778 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.28
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6