2-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 748496
• Molecular Formular: C24H17N5O
• Molecular Mass: 391.42468
• Monoisotopic Mass: 391.14331019
• SMILES: c1(c2nc3c([nH]2)ccc(C#N)c3)c(nn(c1)C)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C24H17N5O/c1-29-15-20(24-26-21-12-7-16(14-25)13-22(21)27-24)23(28-29)17-8-10-19(11-9-17)30-18-5-3-2-4-6-18/h2-13,15H,1H3,(H,26,27)
• InChIKey: YGQZWCJUPCXAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.531885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0852284
• LogD (pH = 7.4): 5.101102
• Log P: 5.1015935
• Molar Refractivity: 135.7001 cm^3
• Polarizability: 46.709484 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -6.03
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4