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

• ChemBase ID: 517367
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cn(nc2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cnn(c1)C
• InChI: InChI=1S/C16H16FN5O/c1-21-9-10(8-18-21)16(23)22-6-2-3-14(22)15-19-12-5-4-11(17)7-13(12)20-15/h4-5,7-9,14H,2-3,6H2,1H3,(H,19,20)
• InChIKey: GNXAUBXRLYDOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.434272
• LogD (pH = 7.4): 1.5418421
• Log P: 1.5434518
• Molar Refractivity: 94.186 cm^3
• Polarizability: 31.956873 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.31
• LOG S: -3.06
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2