1-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 848537
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H22FN5O/c1-13(2)19-22-8-10-25(19)12-16-11-17(24-23-16)20(27)26-9-7-18(26)14-3-5-15(21)6-4-14/h3-6,8,10-11,13,18H,7,9,12H2,1-2H3,(H,23,24)
• InChIKey: LDYCAOKUVBUXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-2-isopropylimidazole
• Synonyms: 3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.48261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9312325
• LogD (pH = 7.4): 2.744286
• Log P: 2.8929167
• Molar Refractivity: 101.6245 cm^3
• Polarizability: 37.665756 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.23
• LOG S: -3.38
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5