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

• ChemBase ID: 546164
• Molecular Formular: C17H14ClFN4O
• Molecular Mass: 344.7706632
• Monoisotopic Mass: 344.08401699
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2ncc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H14ClFN4O/c18-10-3-5-13(20-9-10)17(24)23-7-1-2-15(23)16-21-12-6-4-11(19)8-14(12)22-16/h3-6,8-9,15H,1-2,7H2,(H,21,22)
• InChIKey: RTJFFVVGXVSCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(5-chloro-2-pyridinyl)carbonyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7786524
• LogD (pH = 7.4): 2.886205
• Log P: 2.8878143
• Molar Refractivity: 87.5585 cm^3
• Polarizability: 34.38418 Å^3
• Polar Surface Area: 61.88 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: 2.07
• LOG S: -3.48
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2