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

• ChemBase ID: 443263
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(c2ccccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H25FN4O/c1-28-19-8-9-20(21(23)14-19)22-17(15-24-25-22)16-26-10-5-11-27(13-12-26)18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,24,25)
• InChIKey: MKIHHZUAGSQEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1764171
• LogD (pH = 7.4): 2.931171
• Log P: 4.0351324
• Molar Refractivity: 111.1459 cm^3
• Polarizability: 42.8399 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: 4.03
• LOG S: -4.33
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4