N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 455145
• Molecular Formular: C20H21F2N5O
• Molecular Mass: 385.4104464
• Monoisotopic Mass: 385.17141676
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1nc(cc1C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H21F2N5O/c1-12-6-13(2)26(25-12)11-20(28)24-18-4-3-5-19-17(18)10-23-27(19)16-8-14(21)7-15(22)9-16/h6-10,18H,3-5,11H2,1-2H3,(H,24,28)
• InChIKey: XIIKJKRFJYSMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
• Synonyms: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.284533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4727378
• LogD (pH = 7.4): 2.4752984
• Log P: 2.475336
• Molar Refractivity: 113.1265 cm^3
• Polarizability: 38.15808 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -6.69
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4