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

• ChemBase ID: 849375
• Molecular Formular: C20H18F2N4O
• Molecular Mass: 368.3799264
• Monoisotopic Mass: 368.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cnccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C20H18F2N4O/c21-14-8-15(22)10-16(9-14)26-19-5-1-4-18(17(19)12-24-26)25-20(27)7-13-3-2-6-23-11-13/h2-3,6,8-12,18H,1,4-5,7H2,(H,25,27)
• InChIKey: UUBCHPYXMLZNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5775146
• LogD (pH = 7.4): 2.657489
• Log P: 2.6586373
• Molar Refractivity: 97.548 cm^3
• Polarizability: 36.895264 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -5.67
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4