(1H-1,3-benzodiazol-2-ylmethyl)({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 528034
• Molecular Formular: C26H24FN5O
• Molecular Mass: 441.5000632
• Monoisotopic Mass: 441.19648863
• SMILES: n1(nc(c(c1)CN(Cc1nc2c([nH]1)cccc2)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(Cc1nc2c([nH]1)cccc2)C)c1ccccc1F
• InChI: InChI=1S/C26H24FN5O/c1-31(17-25-28-22-8-4-5-9-23(22)29-25)15-19-16-32(24-10-6-3-7-21(24)27)30-26(19)18-11-13-20(33-2)14-12-18/h3-14,16H,15,17H2,1-2H3,(H,28,29)
• InChIKey: WGKBGKXPIJWYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl){[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5329745
• LogD (pH = 7.4): 4.9369025
• Log P: 5.102465
• Molar Refractivity: 127.2563 cm^3
• Polarizability: 51.54236 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.33
• LOG S: -5.8
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6