5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 862876
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C19H20FN5O/c20-12-6-7-14-15(10-12)23-18(22-14)17-5-3-8-24(17)19(26)13-11-21-25-9-2-1-4-16(13)25/h6-7,10-11,17H,1-5,8-9H2,(H,22,23)
• InChIKey: LXVGNMIHYJNCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1273675
• LogD (pH = 7.4): 2.2349613
• Log P: 2.2365713
• Molar Refractivity: 106.7291 cm^3
• Polarizability: 36.666473 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: 1.37
• LOG S: -2.95
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2