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

• ChemBase ID: 762554
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H19FN6O/c1-26-8-2-4-17(26)15-11-16(25-24-15)20(28)27-9-3-5-18(27)19-22-13-7-6-12(21)10-14(13)23-19/h2,4,6-8,10-11,18H,3,5,9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: IDTGIOQFXQNCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.333287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4871793
• LogD (pH = 7.4): 2.589929
• Log P: 2.5964139
• Molar Refractivity: 103.1447 cm^3
• Polarizability: 40.58144 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.72
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 3