5-fluoro-2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 518935
• Molecular Formular: C22H20FN5O
• Molecular Mass: 389.4255032
• Monoisotopic Mass: 389.16518851
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H20FN5O/c23-16-6-7-18-19(12-16)26-21(25-18)15-8-10-28(11-9-15)22(29)17-13-24-27-20(17)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2,(H,24,27)(H,25,26)
• InChIKey: TUJKMPMANMDBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.77259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.218755
• LogD (pH = 7.4): 3.426545
• Log P: 3.430225
• Molar Refractivity: 108.7452 cm^3
• Polarizability: 42.962772 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -4.22
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3