5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 839171
• Molecular Formular: C18H18FN7O
• Molecular Mass: 367.3802232
• Monoisotopic Mass: 367.15568645
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C18H18FN7O/c1-10-20-18-21-12(8-16(27)26(18)24-10)9-25-6-2-3-15(25)17-22-13-5-4-11(19)7-14(13)23-17/h4-5,7-8,15,27H,2-3,6,9H2,1H3,(H,22,23)
• InChIKey: LAYAIWQCEQTPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.598773
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3218076
• LogD (pH = 7.4): 2.3959022
• Log P: 2.6041176
• Molar Refractivity: 107.8368 cm^3
• Polarizability: 37.476803 Å^3
• Polar Surface Area: 95.23 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: 1.06
• LOG S: -2.89
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3