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

• ChemBase ID: 362755
• Molecular Formular: C20H16F2N6
• Molecular Mass: 378.3780464
• Monoisotopic Mass: 378.14045098
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(c2nc(c3cc(F)ccc3)cnn2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H16F2N6/c21-13-4-1-3-12(9-13)17-11-23-27-20(26-17)28-8-2-5-18(28)19-24-15-7-6-14(22)10-16(15)25-19/h1,3-4,6-7,9-11,18H,2,5,8H2,(H,24,25)
• InChIKey: PAUCKMJQPWPVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[5-(3-fluorophenyl)-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): 3.7676897
• LogD (pH = 7.4): 3.8753161
• Log P: 3.8769264
• Molar Refractivity: 102.2936 cm^3
• Polarizability: 39.59732 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: 4.09
• LOG S: -6.41
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3