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

• ChemBase ID: 628872
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2c(n(nc2C)C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24FN5O/c1-12-15(13(2)25(3)24-12)7-9-19(27)26-10-4-5-18(26)20-22-16-8-6-14(21)11-17(16)23-20/h6,8,11,18H,4-5,7,9-10H2,1-3H3,(H,22,23)
• InChIKey: UDMCALPZKYJLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.187374
• LogD (pH = 7.4): 2.297475
• Log P: 2.2991173
• Molar Refractivity: 112.5796 cm^3
• Polarizability: 39.35406 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.88
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4