methyl N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl}carbamate

• ChemBase ID: 497652
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OCCN(C)C)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nn(c2c1c(OCCN(C)C)ccc2)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c1-23(2)11-12-27-16-6-4-5-15-17(16)18(21-19(25)26-3)22-24(15)14-9-7-13(20)8-10-14/h4-10H,11-12H2,1-3H3,(H,21,22,25)
• InChIKey: PQMMMGFXDAINJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl}carbamate
• IUPAC Traditional name: methyl N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)indazol-3-yl}carbamate
• Synonyms: methyl [4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.425239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5262481
• LogD (pH = 7.4): 2.239099
• Log P: 3.5330765
• Molar Refractivity: 102.2462 cm^3
• Polarizability: 39.706417 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -3.79
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7