5-fluoro-2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 460765
• Molecular Formular: C16H14FN9O
• Molecular Mass: 367.3404632
• Monoisotopic Mass: 367.13053433
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C16H14FN9O/c17-9-3-4-11-12(6-9)21-14(20-11)13-2-1-5-25(13)16(27)10-7-18-22-15(10)26-8-19-23-24-26/h3-4,6-8,13H,1-2,5H2,(H,18,22)(H,20,21)
• InChIKey: WGDFMMVBTJXHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.452424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9424748
• LogD (pH = 7.4): 1.0500467
• Log P: 1.0516576
• Molar Refractivity: 96.2184 cm^3
• Polarizability: 34.957916 Å^3
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.67
• LOG S: -2.62
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 3