1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 671036
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2ncc3c2cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C20H18FN5O/c21-14-7-8-15-16(10-14)24-20(23-15)18-6-3-9-25(18)19(27)12-26-17-5-2-1-4-13(17)11-22-26/h1-2,4-5,7-8,10-11,18H,3,6,9,12H2,(H,23,24)
• InChIKey: QEEFCOKPAZQIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(indazol-1-yl)ethanone
• Synonyms: 1-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2735004
• LogD (pH = 7.4): 2.3811195
• Log P: 2.38273
• Molar Refractivity: 109.3421 cm^3
• Polarizability: 39.7231 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -5.51
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3