2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 380255
• Molecular Formular: C20H18FN5
• Molecular Mass: 347.3888232
• Monoisotopic Mass: 347.15462382
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(n[nH]c2)c2ccc(cc2)F)C1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18FN5/c21-16-7-5-13(6-8-16)19-14(9-22-25-19)10-26-11-15(12-26)20-23-17-3-1-2-4-18(17)24-20/h1-9,15H,10-12H2,(H,22,25)(H,23,24)
• InChIKey: DHJHERPXNXZJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.151301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93062973
• LogD (pH = 7.4): 2.8081965
• Log P: 3.496307
• Molar Refractivity: 98.9061 cm^3
• Polarizability: 39.748142 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -3.1
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4