5-fluoro-2-[1-(5-phenyl-1,2,4-triazin-3-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 331521
• Molecular Formular: C20H17FN6
• Molecular Mass: 360.3875832
• Monoisotopic Mass: 360.14987279
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(c2nc(cnn2)c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1c1nncc(n1)c1ccccc1
• InChI: InChI=1S/C20H17FN6/c21-14-8-9-15-16(11-14)24-19(23-15)18-7-4-10-27(18)20-25-17(12-22-26-20)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,18H,4,7,10H2,(H,23,24)
• InChIKey: DGFCTRPSBZINQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(5-phenyl-1,2,4-triazin-3-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(5-phenyl-1,2,4-triazin-3-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(5-phenyl-1,2,4-triazin-3-yl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6249702
• LogD (pH = 7.4): 3.732614
• Log P: 3.7342246
• Molar Refractivity: 102.0772 cm^3
• Polarizability: 39.948364 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -6.04
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3