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

• ChemBase ID: 686921
• Molecular Formular: C21H25FN4O2S
• Molecular Mass: 416.5122032
• Monoisotopic Mass: 416.16822528
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)C(SC)C)c1cc(F)ccc1
• Canonical SMILES: CSC(C(=O)Nc1nn(c2c1c(OCCN(C)C)ccc2)c1cccc(c1)F)C
• InChI: InChI=1S/C21H25FN4O2S/c1-14(29-4)21(27)23-20-19-17(9-6-10-18(19)28-12-11-25(2)3)26(24-20)16-8-5-7-15(22)13-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,24,27)
• InChIKey: JPHXFZPCQYATSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1057005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0891107
• LogD (pH = 7.4): 2.8018153
• Log P: 4.096124
• Molar Refractivity: 117.5967 cm^3
• Polarizability: 45.761135 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8