1-{[3-(3-phenoxyazetidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 597281
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(C(=O)N2CC(C2)Oc2ccccc2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-21(25-12-17(13-25)28-16-6-2-1-3-7-16)19-10-15(23-24-19)11-26-14-22-18-8-4-5-9-20(18)26/h1-10,14,17H,11-13H2,(H,23,24)
• InChIKey: RVHWJGIIDOIKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-phenoxyazetidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[5-(3-phenoxyazetidine-1-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-({3-[(3-phenoxyazetidin-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.479221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3628542
• LogD (pH = 7.4): 2.638751
• Log P: 2.6479728
• Molar Refractivity: 104.7959 cm^3
• Polarizability: 40.71364 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.47
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5