1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 539955
• Molecular Formular: C16H17FN6O
• Molecular Mass: 328.3441832
• Monoisotopic Mass: 328.14478741
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2cnnc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCn1cnnc1
• InChI: InChI=1S/C16H17FN6O/c17-11-3-4-12-13(8-11)21-16(20-12)14-2-1-6-23(14)15(24)5-7-22-9-18-19-10-22/h3-4,8-10,14H,1-2,5-7H2,(H,20,21)
• InChIKey: NXJAOMJPHODYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 5-fluoro-2-{1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20826063
• LogD (pH = 7.4): 0.3161454
• Log P: 0.31775922
• Molar Refractivity: 86.8781 cm^3
• Polarizability: 33.227856 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.99
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4