2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 406885
• Molecular Formular: C22H20FN5O2
• Molecular Mass: 405.4249032
• Monoisotopic Mass: 405.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(n[nH]c2)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20FN5O2/c23-15-4-5-16-17(9-15)26-22(25-16)18-2-1-7-28(18)11-14-10-24-27-21(14)13-3-6-19-20(8-13)30-12-29-19/h3-6,8-10,18H,1-2,7,11-12H2,(H,24,27)(H,25,26)
• InChIKey: KIQFODCWSTZAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.476851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9966949
• LogD (pH = 7.4): 3.497241
• Log P: 3.719489
• Molar Refractivity: 109.172 cm^3
• Polarizability: 44.10359 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.06 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 3.48
• LOG S: -3.51