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

• ChemBase ID: 843510
• Molecular Formular: C19H14ClN5O
• Molecular Mass: 363.80036
• Monoisotopic Mass: 363.08868777
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)c1nc2c([nH]1)ccc(C#N)c2
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H14ClN5O/c1-11-17(18-22-15-8-3-12(10-21)9-16(15)23-18)19(25(2)24-11)26-14-6-4-13(20)5-7-14/h3-9H,1-2H3,(H,22,23)
• InChIKey: RHDQOKMQKMKIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.253258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8833258
• LogD (pH = 7.4): 3.8925636
• Log P: 3.8932235
• Molar Refractivity: 119.5855 cm^3
• Polarizability: 39.27325 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -5.36
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 3