1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-4-phenyl-1,4-diazepane

• ChemBase ID: 636718
• Molecular Formular: C26H28N4O
• Molecular Mass: 412.52672
• Monoisotopic Mass: 412.22631154
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCN(c2ccccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H28N4O/c1-31-25-11-10-20-16-22(9-8-21(20)17-25)26-23(18-27-28-26)19-29-12-5-13-30(15-14-29)24-6-3-2-4-7-24/h2-4,6-11,16-18H,5,12-15,19H2,1H3,(H,27,28)
• InChIKey: KLAPFOPYEAGECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-4-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-4-phenyl-1,4-diazepane
• Synonyms: 1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-4-phenyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6425769
• LogD (pH = 7.4): 3.1969945
• Log P: 4.8819075
• Molar Refractivity: 127.3797 cm^3
• Polarizability: 50.82772 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.86
• LOG S: -5.41
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4