1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 542813
• Molecular Formular: C19H18FN3O
• Molecular Mass: 323.3641232
• Monoisotopic Mass: 323.14339043
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C19H18FN3O/c20-16-9-7-14(8-10-16)17-6-3-11-22(17)19(24)13-23-18-5-2-1-4-15(18)12-21-23/h1-2,4-5,7-10,12,17H,3,6,11,13H2
• InChIKey: ZVSDKMUONZTGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(indazol-1-yl)ethanone
• Synonyms: 1-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.871105
• LogD (pH = 7.4): 2.871116
• Log P: 2.8711162
• Molar Refractivity: 101.0295 cm^3
• Polarizability: 35.40523 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -4.51
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3