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

• ChemBase ID: 339249
• Molecular Formular: C21H20F2N4O
• Molecular Mass: 382.4065064
• Monoisotopic Mass: 382.16051772
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1ccncc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1ccncc1
• InChI: InChI=1S/C21H20F2N4O/c22-15-5-6-20(17(23)12-15)27-19-3-1-2-18(16(19)13-25-27)26-21(28)7-4-14-8-10-24-11-9-14/h5-6,8-13,18H,1-4,7H2,(H,26,28)
• InChIKey: GUAYFADDDYFVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9865642
• LogD (pH = 7.4): 3.1014638
• Log P: 3.103206
• Molar Refractivity: 102.149 cm^3
• Polarizability: 38.7322 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -5.96
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5